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Small Molecule Could Help Modulate the Microbiome 

Small Molecule Could Help Modulate the Microbiome 

Hundreds of microbial species inhabit the human gut and support digestion, immunity, and other functions. Changes in their populations have been linked to diabetes, asthma, cancers and many other diseases. But so far, the complexity of microbial communities has made them impractical targets for controlling disease. Now, researchers report that a small molecule can block a type of common gut bacteria from consuming starch, which slows their growth. The results could offer a way to manipulate the bacteria’s proportions in the gut microbiome—a strategy that could eventually help researchers understand the microbiome’s role in health.

So far, researchers have tried to tweak human and animal microbiomes with nutritional supplements, probiotic cocktails, or fecal transplants laden with microbes from other individuals. But small-molecule-based approaches have rarely been attempted: Common antimicrobial drugs wipe out a broad range of species, so they can’t be used to precisely edit a microbial community.

Organic chemist Daniel C. Whitehead and microbiologist Kristi Whitehead of Clemson University and their colleagues teamed up to find a more subtle approach that would manipulate selected members of the gut microbial community. The researchers homed in on Bacteroides, which represent more than half of the human gut microbiome and consume dietary starch and complex sugars. At least one study has shown that, compared to healthy individuals, patients with type 1 diabetes have a higher proportion of certain Bacteroides species in their gut microbiome before the onset of disease symptoms.

In the new study, the team looked at two species of Bacteroides whose starch utilization pathways had been particularly well characterized. With these strains, they tested three small molecules that inhibit human starch-digesting enzymes for their ability to act on bacterial enzymes. In laboratory cultures containing a variety of sugars, one of the molecules, acarbose, prevented Bacteroides species from consuming potato starch and fungal pullulan, a starch used as a common food additive. Acarbose did not kill the microbes or block them from digesting other sugars such as glucose.

On other sugar sources, the molecule had little impact on Bacteroides growth. But when the starch-derived polysaccharide pullulan or potato starch were the only foods provided, acarbose shut down the growth of Bacteroides. It did not affect Ruminococcus, another common gut inhabitant, even though this species also metabolizes starch.

In these initial experiments, the researchers tested the bacteria in individual, lab-grown cultures. Therefore, it remains to be seen whether the human gut microbiome will respond in the same way. “But the results show that the system is targetable, which itself is quite significant,” says organic chemist Herman O. Sintim of Purdue University, who was not involved with the study.

“In the gut, it’s unlikely that only starches are going to be present,” says Kristi Whitehead, but acarbose would give Bacteroides fewer carbohydrates to choose from on the bacterial buffet. “In that highly competitive environment, that should reduce their growth.”

The researchers plan to extend their experiments to mixed bacterial cultures and animal models. “This work is really a proof of concept that a small molecule can arrest the starch utilization system,” says Daniel Whitehead.

So far, it’s not clear whether changes to the gut microbiome cause illness or are merely correlated to disease conditions. For instance, when Bacteroides flourishes before the onset of type 1 diabetes, the bacterial bloom could result from underlying metabolic changes or cause them. Blocking a metabolic pathway such as starch digestion might help prevent that early proliferation, and could serve as “a tool to actually answer that question,” Sintim says.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on May 16, 2018.

Cane Toad Microbiome Transforms its Toxins

In 1935, about 100 cane toads (Rhinella marina) were released in sugar cane fields in northeastern Australia to control beetles eating the sugar cane. Today, an estimated 1.5 billion toads have spread thousands of miles across the continent, killing native species, to the brink of extinction in some cases. When predators munch on a cane toad, milky secretions full of a family of steroidal toxins called bufagenins ooze from the parotoid glands on the toad’s shoulders.

Microbes in the shoulder glands of cane toads hydroxylate marinobufagenin at the highlighted location, producing 11α-hydroxymarinobufagenin.

Robert J. Capon of the University of Queensland previously found that Gram-negative bacteria isolated from these glands could completely degrade bufagenins. The researchers wondered if other bacteria from the cane toad microbiome could also alter bufagenins, producing some of the types observed in cane toad eggs and tadpoles.

The researchers isolated three different strains of Gram-positive Bacillus species from the parotoid glands of two toads collected on campus. They fed the bacteria one of four different bufagenins produced by adult toads. After seven days, the researchers isolated compounds in the culture and found hydroxylated bufagenins. These derivatives are also found on cane toad eggs and tadpoles. In nature these modified toxins originate with the mother and are thought be modified in ways that protect the tadpoles and eggs in aquatic environments.

Capon speculates that a toad’s microbiome could hold clues to controlling the toad population. Inoculating the toads with other microbes that might change the bufagenin modifications as the adult females pass toxins to their eggs could be a helpful strategy, for example. “Would that reduce the viability of the eggs?” he wonders.

#ACSMicrobiome Webinar Part 3: The Microbiome in Health and Disease

Our bodies are filled with microorganisms, and scientists are just beginning to learn how they interact with each other and with our bodies.

On August 16, 2016, ACS Infectious Diseases and Journal of Proteome Research presented The Microbiome in Health and Disease, final installment in the three-part #ACSmicrobiome Webinar Series, which examined what scientists are doing to understand how the microbiome affects human health and disease. The webinar featured Dr. Emily Balskus, Morris Kahn Associate Professor of Chemistry and Chemical Biology at Harvard University, and Dr. Gary Siuzdak, Professor of Chemistry, Molecular and Computational Biology at The Scripps Research Institute and Senior Director of the Scripps Center for Metabolomics.

The Microbiome of the Human Gut

Microbial communities can be found everywhere on Earth, and the human body is no exception, Balskus says. There are microbes living on and inside of us. “If you count up the number of microbial cells associated with a person, you find we are just as much microbial as we are human.”

The colon is home to the most microbes found in the human body, and is one of the densest known microbial habitats on the planet, Balskus says. But while we all have microbiomes in our guts, the types of microbes inside us vary greatly. It is known that these organisms can influence energy balance and nutrition, help train the immune system, and provide protection from pathogens such as the bacteria Clostridium difficile (C. diff.). However, science has yet to determine exactly how they affect our bodies, and only 2% of the plasma metabolites influenced by gut microbes have been identified, Balskus says.

A great example of an identified compound and its effect on the body is trimethylamine (TMA), elevated levels of which are associated with trimethylaminuria, an inherited metabolic disorder known commonly as fish malodor syndrome. It is caused by a gene encoding mutation that causes enzymes to be unable to convert all of the TMA that the gut produces, Balskus says. Because there are no targeted treatments for the disease, patients will alter their own microbiomes with antibiotics or changes in their diets.

Balskus says work is being done to develop small molecules that can be manipulated, and targeted small molecule inhibitors could lead to more selective ways to study the microbiome. “We need better tools and approaches that will allow us to study chemistry directly in the microbial communities where it is taking place.”

Applying Technology to Link the Microbiome to Colon Cancer

One tool researchers are using to learn more about the human microbiome is XCMS, a metabolomic platform that allows for mass spectrometry and analysis. In his presentation, Siuzdak described how his team has used XCMS in examining colon cancer and how the microbiome can affect the disease’s progression.

Patients with tumors found on the cecum side, or right side, of the colon live about half as long as those with tumors on sigmoid side, or left side. Siuzdak and his team used mass spectrometry-based metabolomic analysis to examine tumor samples, working with Dr. David Elder at Karolinska Institutet, Dr. Cynthia Spears at Johns Hopkins University, and Dr. Laura Geotz at University of California, San Diego. Using XCMS, Siuzdak’s team was able to align the different liquid chromatology-mass spectrometry analyses of the metabolites in the different samples into a more coherent map. Being able to visualize and pull out the most interesting data was a huge help in the work, he explained.

They found that the cecum side tumors tend to have biofilm, or microorganisms that attach to each other, on them. Siuzdak said it is possible that the biofilms may be growing by feeding on polyamines, which are typically produced by tumors. The team also found that biofilms are penetrating the cells, which can stimulate cellular proliferation, which Siuzdak says indicates a “symbiotic relationship between the biofilm growth and the tumor growth.” While they still don’t know why the patients with cecum side tumors live for shorter amounts of time, they are a step closer to that discovery, and using XCMS to analyze the metabolomic data helped them get this far.

Want to learn more about the technology scientists are using to study microbiomes? You can watch a recording of the full webinar complete with Dr. Balskus and Dr. Siuzdak’s slides through August 15, 2017, just register here.

#ACSmicrobiome Webinar Part 2: Microbiome Technologies

The scientific community is learning more about microorganisms and how they interact with each other in microbiomes. Technology is making their discoveries possible and more is needed to advance their research even further.

On August 11, 2016, ACS Nano and Analytical Chemistry presented Microbiome Technologies, the second in the three-part #ACSmicrobiome Webinar Series. The webinar focused on the current technology researchers are using to study the microbiome and the technology they will need moving forward. It featured Dr. Paul S. Weiss, Editor-in-Chief of ACS Nano; Distinguished Professor of Chemistry & Biochemistry, Distinguished Professor of Materials Science & Engineering, California NanoSystems Institute at the University of California, Los Angeles, and Dr. Pieter Dorrestein, Professor at the University of California, San Diego; Director of the Collaborative Mass Spectrometry Innovation Center; and a Co-Director of the Institute for Metabolomics Medicine in the Skaggs School of Pharmacy & Pharmaceutical Sciences, and Department of Pharmacology.

Technology is Essential to Understanding Microbiomes

Microbiomes are found all over – in and on human bodies, in the ocean, the atmosphere, and the soil. Research on microbiomes touch on many different disciplines, says Weiss, which can create gaps in the understanding of microbiomes from one area of research to another. To address this, “tremendous technologies need to be developed,” he said.

“One of the advantages of the field nanoscience and nanotechnology is that we’ve taught each other how to communicate across fields, and maybe even more than the technology has required,” Weiss said.

To learn more about microbiomes, scientists need the tools to observe, manipulate and measure on the nano level. This will lead to the development of specialized technology. Researchers studying the microbiomes of the ocean, which are strongly connected with local environments, are being aided by new miniaturized, ruggedized technology, Weiss says. The development of new tools, such as these, that manipulate the microbiome will lead to a better understanding of how these systems work.

Digitally Mapping the Human Microbiome

The National Institutes of Health Human Microbiome Project has found that the human body consists of 20,000 human genes and 2 million to 20 million microbial genes. These findings have redefined what it is to be human, Dorrestein says. Microbes are involved in the metabolism of foods and changing immune chemistries. They can determine your weight, or how attractive you are to mosquitoes. Microbes are “the ignored organ” of the human body, he says.

The scientific community has been able to determine what microbes are inside the body, and now the research is shifting to what they are doing to the body and how to take control of that, Dorrestein says.

Dorrestein has developed a three-dimensional (3D) mapping tool, called ili, with Dr. Theodore Alexandrov of the European Molecular Biology Laboratory. The tool allows you to map data, such as where samples are taken on a person’s body, on to a 3D model. This allows researchers to visualize mass spectrometry data, and from there, observe and analyze the data.
To analyze that data, a metabolomics analysis and knowledge capture platform, called Global Natural Products Social Molecular Networking (GNPS) was created. Dorrestein said it launched in August with roughly 13,000 users from 111 countries. The platform allows researchers to upload, store and analyze data, with a predictive computing element, as well. GNPS allows researchers to share and pool their data, which will hopefully allow researchers to crowdsource analysis.

Want to learn more about the technology scientists are using to study microbiomes? You can watch a recording of the full webinar complete with Dr. Weiss and Dr. Dorrestein’s slides through August 10, 2017, just register here.

#ACSmicrobiome Webinar Part 1: The Microbiome and the Environment

Advances in technology and research methods have in recent years allowed scientists to more effectively study Earth’s oldest life forms – microorganisms. They’ve discovered almost all microorganisms exist not alone, but in communities commonly known as “the microbiome,” and that these communities interact with their environments in a variety of ways.

On July 26, Environmental Science & Technology and Environmental Science & Technology Letters presented The Microbiome and the Environment, a webinar focused on the microbiome of the urban water cycle. In this first of the three-part #ACSmicrobiome webinar series, Dr. Lutgarde Raskin, Altarum/ERIM Russell O’Neal Professor of Environmental Engineering at the University of Michigan, and Dr. Tong Zhang, Professor in the Environmental Biotechnology Laboratory in the Department of Civil Engineering at The University of Hong Kong discussed what their research has uncovered about the critical role of the microbiome in the urban water cycle.

The Microbiome of Drinking Water

Before it reaches our taps, drinking water goes through a multi-step treatment process that includes primary disinfection through exposure to ozone and biofiltration, and secondary disinfection through exposure to chloramine, Raskin says. But the water we drink still ends up with between 106 and 108 bacterial cells per liter.

It’s impossible to remove all mycobacteria from drinking water, so water treatment efforts focus on removing pathogenic microbes – the microorganisms that can cause disease in humans, particularly people with compromised immune systems, Raskin says. Mycobacteria avium and Mycobacteria abscessus are two environmental, or naturally occurring, mycobacteria whose levels need to be monitored in public water systems, as they can cause disease, and have shown some resistance to disinfectants.

Raskin’s research team studied the tap water from a group of houses in Ann Arbor, Michigan. Seven of the houses were close to the water treatment plant, and eight were farther away from the facility. The water coming out of the taps close to the plant had less exposure to chloramine in the city’s water distribution system, as it had a shorter distance to travel through that system. The water that traveled farther through the system before reaching the tap had greater exposure to chloramine. They found bacterial and mycobacterial concentrations were higher in samples taken farther away from the water treatment plant, Raskin says.

“I think it’s critically important to study all kinds of microbial phenomena within the context of the complex drinking water microbiome, and that we not just want to do this in the lab, but want to go into the field, studying full-scale systems, because there is complexity that we cannot mimic in the lab,” she says.

The Microbiome of Wastewater Treatment Plants

Another element of the urban water cycle is wastewater treatment plants, which have their own unique microbiomes. These facilities can be hotspots for antibiotic resistance genes because their microbiomes are home to thousands of species, have a high biomass density, and bacteria input from the waste of thousands of people, Zhang says. Wastewater treatment facilities must ensure these ARGs are removed from the wastewater to prevent their spread.

Wastewater treatment plants must monitor levels of bacteria associated with bulking, which is activated sludge with poor settling and compaction characteristics, and foaming, Zhang says. Both bulking and foaming can lead to overflow and hinder a plant’s operations. He praised the advances made in metagenomics, which provide technicians with information about the bacterial makeup of the microbiome in a quick, quantitative, and qualitative way.

Large-scale DNA sequencing and metagenomics are important tools in studying the bacterial profiles of the microbiome at the genus level, Zhang says. And the technological advancements must continue. He calls for specific, customized databases that would allow for better analysis of the bacterial profiles of wastewater treatment plants. Among Zhang’s other predictions for new developments is that third-generation genomic sequencing will allow for longer sequences, which will make analysis more accurate.

Want to learn more about the microbiome of the urban water cycle? You can watch a recording of the full webinar complete with Dr. Raskin and Dr. Zhang’s slides through July 25, 2017, just register here.

 

Take the ACS Infectious Diseases #ACSmicrobiome Quiz

The microbiome is a hot topic in the popular media and in labs around the world. Chemists, biochemists, and other scientists are continually making new discoveries about the microbiome and how it affects health and the environment.

To highlight the latest chemistry, biochemistry, and chemical biology research on how the microbiome relates to infectious diseases, ACS Infectious Diseases is publishing a Special Issue titled The Microbiome with Guest Editor Emily Balskus later this year. If you’re doing research in these areas, please visit The Microbiome Special Issue call for papers to learn more and submit your manuscript.

Take The Microbiome Quiz!


Take the Microbiome Quiz
1. Which area on the surface of the human body has been found to host the most diverse collection of microbes?
Behind the ear

On the forearm

In the bellybutton

In-between the toes

It’s no secret that the human body is made up largely of microbes – over 100 trillion by some estimates. By what ratio do microbes outnumber human cells in our bodies?
10 to 1

100 to 1

1,000 to 1

10,000 to 1

The human digestive tract is home to a majority of the microbes that make up the human microbiome. Roughly what percent of an individual’s microbiome can be found in their digestive tract?

55%

70%

90%

99%

A recent Dutch study concluded that individuals who engage in intimate kissing have a more similar oral microbiota composition compared with unrelated individuals. On average, how many bacteria did they find were transferred in a 10 second intimate kiss?
10 million

80 million

120 million

200 million

Which winner of the Nobel Prize in Medicine purposely ingested Heliobacter pylori in order to prove that stomach ulcers are caused by bacteria, not stress?
Linda Buck

Harold zur Hausen

Barry Marshall

Shinya Yamanaka

Which ACS journal is currently accepting papers for an upcoming Special Issue on the Microbiome?
ACS Infectious Diseases

Journal of Proteome Research

ACS Medicinal Chemistry

Biochemistry

Think You Know the Human Microbiome?
ACS Infectious Diseases invites you to take this short, six question quiz to test your knowledge of some of the more interesting developments in research surrounding the human microbiome over the past 15 years. Go with your gut and see if you can get all six questions right! Take our quiz and find out!


Whether you’re researching the microbiome or not, it’s hard at work having an effect on your body and your health. Take this short ACS Infectious Diseases quiz and test your knowledge on the human microbiome then watch The Microbiome in Health and Disease, a webinar sponsored by ACS Infectious Diseases and Journal of Proteome Research to learn more.

#ACSmicrobiome Webinar Series Examines How Chemists Are Studying the Microbiome

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Microorganisms are Earth’s oldest life forms and have come to inhabit virtually every location on the planet. Recent advances in technology have enabled researchers to dissect how microorganisms interact with their surroundings. These investigations reveal that microorganisms exist in complex communities commonly referred to as “the microbiome.”

These microbial communities have been found to be integral to many processes, including human and animal health, and environmental nutrient cycling. In light of our growing appreciation of the importance of the microbiome, ACS Publications began a three-part webinar series on July 26 exploring how chemists are studying this important topic.

Part 1: The Microbiome and the Environment

In this first webinar in the series, The Microbiome and the Environment, sponsored by Environmental Science & Technology and Environmental Science & Technology Letters, Dr. Ariel Grostern, Managing Editor of Environmental Science & Technology, Environmental Science & Technology Letters, and Journal of Agriculture and Food Chemistry, led Dr. Lutgarde Raskin, Altarum/ERIM Russell O’Neal Professor of Environmental Engineering at the University of Michigan, and Dr. Tong Zhang, Professor in the Environmental Biotechnology Laboratory in the Department of Civil Engineering at The University of Hong Kong, in a discussion of the role microorganisms play in the urban water cycle. Dr. Raskin and Dr. Zhang explained how molecular biology is providing insights into the complex microbial communities of wastewater treatment plants and the spread of antibiotic-resistant genes.

If you missed the live webinar, you can watch the recording complete with Dr. Grostern, Dr. Raskin, and Dr. Zhang’s slides any time. Just register here anytime.

Part 2: Microbiome Technologies

This second webinar in the series, Microbiome Technologies, is sponsored by ACS Nano and Analytical Chemistry and will address the role of the microbiome as it pertains to technology. The extraordinary measurement and manipulation requirements of studying the microbiome open up great opportunities for chemists, nanoscientists, and other researchers. These broad needs include the ability to eavesdrop on chemical communications, conduct massive multimodal data science, and develop synthetic biology- and mass spectrometry-based tools to manipulate organisms and populations. This webinar will provide an overview of the function of these technologies and discuss challenges and areas for investigation in these technologies.

Date: Thursday, Aug. 11

Time: 11:00 a.m. EDT, 10:00 a.m. CDT, 8:00 a.m. PDT

Key Learning Objectives:

Moderator: Laura Fernandez, Managing Editor of ACS Nano and Nano Letters

Speakers:

Register today!

Part 3: The Microbiome in Health and Disease

This third webinar in the series, The Microbiome in Health and Disease, is sponsored by ACS Infectious Diseases and Journal of Proteome Research and will address the microbiome’s critical role in maintaining health and preventing disease. The gut’s microbiome plays an integral role not only in maintaining metabolism but also in providing a barrier against infectious disease. This webinar will offer an overview of the microbiome’s function in these aspects of human health and discuss in detail challenges to investigating the subject and various approaches to overcoming them. Attendees will learn about opportunities for chemists and chemical biologists in this research area.

Date: Tuesday, Aug. 16

Time: 11:00 a.m. EDT, 10:00 a.m. CDT, 8:00 a.m. PDT

Key Learning Objectives:

Moderator: Kristen Kindrachuk, Managing Editor of ACS Infectious Diseases, ACS Medicinal Chemistry Letters and Journal of Medicinal Chemistry

Speakers:

Register today!

The Microbiome: An ACS Infectious Diseases Special Issue

Dr. Balskus is also the Guest Editor for an upcoming special issue of ACS Infectious Diseases titled The Microbiome. The issue is scheduled for publication in 2017 and the journal is accepting manuscripts until Oct. 1, 2016.

Submit your research on the microbiome today!

Tweet about these webinars, the ACS Infectious Diseases special issue The Microbiome, and the topic in general using the hashtag #ACSmicrobiome.

 

Most-Read Articles of 2018: Biological Chemistry

There are lots of different ways to look at the reach of an article. You can look at citations, Altmetric Attention Scores, awards, and more. One way to consider the influence of an article is just by looking at how many people chose to read it. To that end, we’ve compiled lists of the five most-read chemistry articles that appeared in each ACS Publications journal in 2018, including research, reviews, perspectives, and editorial pieces. These lists were not chosen by the journal’s editors and should not be taken as a “best of” list, but as another perspective on where the chemistry community allocated their attention over the past year.

Get free monthly updates on the most-read research in your field.

Read more of 2018’s most-read articles: Analytical | Applied | Materials Science & Engineering | Multidisciplinary | Organic/Inorganic | Physical


ACS Biomaterials Science & Engineering

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Inhibition of Bacterial Adhesion on Nanotextured Stainless Steel 316L by Electrochemical Etching
Open Access through ACS AuthorChoice
ACS Biomater. Sci. Eng., 2018, 4 (1), pp 90–97
DOI: 10.1021/acsbiomaterials.7b00544

Early Career Board Announcement
ACS Biomater. Sci. Eng., 2018, 4 (10), pp 3450–3450
DOI: 10.1021/acsbiomaterials.8b01125

3D Printing of PDMS Improves Its Mechanical and Cell Adhesion Properties
ACS Biomater. Sci. Eng., 2018, 4 (2), pp 682–693
DOI: 10.1021/acsbiomaterials.7b00646

Isolation and Identification of Proteins Secreted by Cells Cultured within Synthetic Hydrogel-Based Matrices
Open Access through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2018, 4 (3), pp 836–845
DOI: 10.1021/acsbiomaterials.7b00647

In Vitro Modeling of Mechanics in Cancer Metastasis
This article is part of the Tissue Engineering and Biomaterials Approaches to Tumor Modeling special issue.
Open Access through ACS AuthorChoice
ACS Biomater. Sci. Eng., 2018, 4 (2), pp 294–301
DOI: 10.1021/acsbiomaterials.7b00041


ACS Catalysis

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Role of Interfaces in Two-Dimensional Photocatalyst for Water Splitting
ACS Catal., 2018, 8 (3), pp 2253–2276
DOI: 10.1021/acscatal.7b03437

Facile Ammonia Synthesis from Electrocatalytic N2 Reduction under Ambient Conditions on N-Doped Porous Carbon
ACS Catal., 2018, 8 (2), pp 1186–1191
DOI: 10.1021/acscatal.7b02165

Challenges and Prospects in Solar Water Splitting and CO2 Reduction with Inorganic and Hybrid Nanostructures
ACS Catal., 2018, 8 (4), pp 3602–3635
DOI: 10.1021/acscatal.8b00791

Oxidative Coupling Mechanisms: Current State of Understanding
Open Access through ACS Editors’ Choice
ACS Catal., 2018, 8 (2), pp 1161–1172
DOI: 10.1021/acscatal.7b02974

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
ACS Catal., 2018, 8 (2), pp 1490–1499
DOI: 10.1021/acscatal.7b03477


ACS Chemical Biology

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CRISPR-Mediated Tagging of Endogenous Proteins with a Luminescent Peptide
Open Access through ACS AuthorChoice
ACS Chem. Biol., 2018, 13 (2), pp 467–474
DOI: 10.1021/acschembio.7b00549

Quantitative Live-Cell Kinetic Degradation and Mechanistic Profiling of PROTAC Mode of Action
Open Access through ACS AuthorChoice
ACS Chem. Biol., 2018, 13 (9), pp 2758–2770
DOI: 10.1021/acschembio.8b00692

Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017—Utility and Limitations
Open Access through ACS AuthorChoice
ACS Chem. Biol., 2018, 13 (1), pp 36–44
DOI: 10.1021/acschembio.7b00903

Site-Specific Incorporation of a Thioester Containing Amino Acid into Proteins
Open Access through ACS Editors’ Choice
ACS Chem. Biol., 2018, 13 (3), pp 578–581
DOI: 10.1021/acschembio.7b00998

CRISPRi and CRISPRa Screens in Mammalian Cells for Precision Biology and Medicine
This article is part of the Chemical Biology of CRISPR special issue.
ACS Chem. Biol., 2018, 13 (2), pp 406–416
DOI: 10.1021/acschembio.7b00657


ACS Chemical Neuroscience

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Drug–Target Kinetics in Drug Discovery
Open Access through ACS Editors’ Choice
ACS Chem. Neurosci., 2018, 9 (1), pp 29–39
DOI: 10.1021/acschemneuro.7b00185

Neuromicrobiology: How Microbes Influence the Brain
Open Access through ACS Editors’ Choice
ACS Chem. Neurosci., 2018, 9 (2), pp 141–150
DOI: 10.1021/acschemneuro.7b00373

Precision Medicine in Pediatric Neurooncology: A Review
This article is part of the Precision Medicine in Brain Cancer special issue.
Open Access through ACS Editors’ Choice
ACS Chem. Neurosci., 2018, 9 (1), pp 11–28
DOI: 10.1021/acschemneuro.7b00388

Global Neuroscience: China
ACS Chem. Neurosci., 2018, 9 (2), pp 138–139
DOI: 10.1021/acschemneuro.8b00048

Welcome to the DARK Side: DARK Classics in Chemical Neuroscience
This article is part of the DARK Classics in Chemical Neuroscience special issue.
ACS Chem. Neurosci., 2018, 9 (10), pp 2286–2286
DOI: 10.1021/acschemneuro.8b00528


ACS Infectious Diseases

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Developments in Glycopeptide Antibiotics
Open Access through ACS Editors’ Choice
ACS Infect. Dis., 2018, 4 (5), pp 715–735
DOI: 10.1021/acsinfecdis.7b00258

Fragment-Based Screening of a Natural Product Library against 62 Potential Malaria Drug Targets Employing Native Mass Spectrometry
Open Access through ACS Editors’ Choice
This article is part of the Drug Discovery for Global Health special issue.
ACS Infect. Dis., 2018, 4 (4), pp 431–444
DOI: 10.1021/acsinfecdis.7b00197

Targeting the Proteostasis Network for Mycobacterial Drug Discovery
This article is part of the Drug Discovery for Global Health special issue.
Open Access through ACS AuthorChoice
ACS Infect. Dis., 2018, 4 (4), pp 478–498
DOI: 10.1021/acsinfecdis.7b00231

The Human Microbiome
This article is part of the The Microbiome special issue.
ACS Infect. Dis., 2018, 4 (1), pp 1–2
DOI: 10.1021/acsinfecdis.7b00248

Total Syntheses of Bulgecins A, B, and C and Their Bactericidal Potentiation of the β-Lactam Antibiotics
Open Access through ACS Editors’ Choice
ACS Infect. Dis., 2018, 4 (6), pp 860–867
DOI: 10.1021/acsinfecdis.8b00105


ACS Medicinal Chemistry Letters

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Discovery of AG-120 (Ivosidenib): A First-in-Class Mutant IDH1 Inhibitor for the Treatment of IDH1 Mutant Cancers
Open Access through ACS AuthorChoice
ACS Med. Chem. Lett., 2018, 9 (4), pp 300–305
DOI: 10.1021/acsmedchemlett.7b00421

Investigating the Behavior of Published PAINS Alerts Using a Pharmaceutical Company Data Set
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (8), pp 792–796
DOI: 10.1021/acsmedchemlett.8b00097

Discovery of Spiro Oxazolidinediones as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (1), pp 28–33
DOI: 10.1021/acsmedchemlett.7b00395

Late-Stage Microsomal Oxidation Reduces Drug–Drug Interaction and Identifies Phosphodiesterase 2A Inhibitor PF-06815189
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (2), pp 68–72
DOI: 10.1021/acsmedchemlett.7b00343

Strategy for Extending Half-life in Drug Design and Its Significance
This article is part of the Med Chem Tech: Driving Drug Development special issue.
ACS Med. Chem. Lett., 2018, 9 (6), pp 528–533
DOI: 10.1021/acsmedchemlett.8b00018


ACS Synthetic Biology

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Serine Integrases: Advancing Synthetic Biology
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (2), pp 299–310
DOI: 10.1021/acssynbio.7b00308

Rational Design of Mini-Cas9 for Transcriptional Activation
ACS Synth. Biol., 2018, 7 (4), pp 978–985
DOI: 10.1021/acssynbio.7b00404

Biosynthesis of Orthogonal Molecules Using Ferredoxin and Ferredoxin-NADP+ Reductase Systems Enables Genetically Encoded PhyB Optogenetics
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (2), pp 706–717
DOI: 10.1021/acssynbio.7b00413

Multiplexed CRISPR/Cas9 Genome Editing and Gene Regulation Using Csy4 in Saccharomyces cerevisiae
ACS Synth. Biol., 2018, 7 (1), pp 10–15
DOI: 10.1021/acssynbio.7b00259

Cameo: A Python Library for Computer Aided Metabolic Engineering and Optimization of Cell Factories
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (4), pp 1163–1166
DOI: 10.1021/acssynbio.7b00423


Biochemistry

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Introducing the “Future of Biochemistry” Special Issue
Biochemistry, 2018, 57 (1), pp 1–8
DOI: 10.1021/acs.biochem.7b01259

New Opportunities Created by Single-Particle Cryo-EM: The Mapping of Conformational Space
Open Access through ACS Editors’ Choice
Biochemistry, 2018, 57 (6), pp 888–888
DOI: 10.1021/acs.biochem.8b00064

Extracellular Electron Transfer by the Gram-Positive Bacterium Enterococcus faecalis
Open Access through ACS AuthorChoice
Biochemistry, 2018, 57 (30), pp 4597–4603
DOI: 10.1021/acs.biochem.8b00600

Targeting the C481S Ibrutinib-Resistance Mutation in Bruton’s Tyrosine Kinase Using PROTAC-Mediated Degradation
Biochemistry, 2018, 57 (26), pp 3564–3575
DOI: 10.1021/acs.biochem.8b00391

Messenger RNA Structure Regulates Translation Initiation: A Mechanism Exploited from Bacteria to Humans
Biochemistry, 2018, 57 (26), pp 3537–3539
DOI: 10.1021/acs.biochem.8b00395


Bioconjugate Chemistry

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Practical Considerations, Challenges, and Limitations of Bioconjugation via Azide–Alkyne Cycloaddition
This article is part of the Bioconjugate Materials in Vaccines and Immunotherapies special issue.
Bioconjugate Chem., 2018, 29 (3), pp 686–701
DOI: 10.1021/acs.bioconjchem.7b00633

Imaging PD-L1 Expression with ImmunoPET
Open Access through ACS AuthorChoice
Bioconjugate Chem., 2018, 29 (1), pp 96–103
DOI: 10.1021/acs.bioconjchem.7b00631

Toll-like Receptor Agonist Conjugation: A Chemical Perspective
This article is part of the Bioconjugate Materials in Vaccines and Immunotherapies special issue.
Bioconjugate Chem., 2018, 29 (3), pp 587–603
DOI: 10.1021/acs.bioconjchem.7b00808

Silicon Rhodamine-Based Near-Infrared Fluorescent Probe for γ-Glutamyltransferase
Bioconjugate Chem., 2018, 29 (2), pp 241–244
DOI: 10.1021/acs.bioconjchem.7b00776

Positron Emission Tomography Imaging of Prostate Cancer with Ga-68-Labeled Gastrin-Releasing Peptide Receptor Agonist BBN7–14 and Antagonist RM26
Open Access through ACS Editors’ Choice
Bioconjugate Chem., 2018, 29 (2), pp 410–419
DOI: 10.1021/acs.bioconjchem.7b00726


Biomacromolecules

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Polymers at the Interface with Biology
Biomacromolecules, 2018, 19 (8), pp 3151–3162
DOI: 10.1021/acs.biomac.8b01029

Influence of Poly(styrene-co-maleic acid) Copolymer Structure on the Properties and Self-Assembly of SMALP Nanodiscs
Open Access through ACS AuthorChoice
Biomacromolecules, 2018, 19 (3), pp 761–772
DOI: 10.1021/acs.biomac.7b01539

Clinical Evidence for Use of a Noninvasive Biosensor for Tear Glucose as an Alternative to Painful Finger-Prick for Diabetes Management Utilizing a Biopolymer Coating
Open Access through ACS AuthorChoice
Biomacromolecules, 2018, 19 (11), pp 4504–4511
DOI: 10.1021/acs.biomac.8b01429

Mussel-Inspired Self-Healing Double-Cross-Linked Hydrogels by Controlled Combination of Metal Coordination and Covalent Cross-Linking
Open Access through ACS AuthorChoice
Biomacromolecules, 2018, 19 (5), pp 1402–1409
DOI: 10.1021/acs.biomac.7b01249

Injectable Hydrogel with Slow Degradability Composed of Gelatin and Hyaluronic Acid Cross-Linked by Schiff’s Base Formation
Biomacromolecules, 2018, 19 (2), pp 288–297
DOI: 10.1021/acs.biomac.7b01133


Journal of Agricultural and Food Chemistry

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Inhibition of Oral Pathogens Adhesion to Human Gingival Fibroblasts by Wine Polyphenols Alone and in Combination with an Oral Probiotic
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (9), pp 2071–2082
DOI: 10.1021/acs.jafc.7b05466

Time-Resolved Gravimetric Method To Assess Degassing of Roasted Coffee
Open Access through ACS AuthorChoice
J. Agric. Food Chem., 2018, 66 (21), pp 5293–5300
DOI: 10.1021/acs.jafc.7b03310

Transcriptome Analysis of Hepatopancreas from the Cr (VI)-Stimulated Mantis Shrimp (Oratosquilla oratoria) by Illumina Paired-End Sequencing: Assembly, Annotation, and Expression Analysis
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (11), pp 2598–2606
DOI: 10.1021/acs.jafc.7b05074

Yeast Metabolites of Glycated Amino Acids in Beer
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (28), pp 7451–7460
DOI: 10.1021/acs.jafc.8b01329

Heterologous and High Production of Ergothioneine in Escherichia coli
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (5), pp 1191–1196
DOI: 10.1021/acs.jafc.7b04924


Journal of Chemical Theory and Computation

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Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Open Access through ACS Editors’ Choice
J. Chem. Theory Comput., 2018, 14 (2), pp 670–683
DOI: 10.1021/acs.jctc.7b01061

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (7), pp 3859–3869
DOI: 10.1021/acs.jctc.8b00230

Force Field Parametrization of Metal Ions from Statistical Learning Techniques
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (1), pp 255–273
DOI: 10.1021/acs.jctc.7b00779

Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
Open Access through ACS Editors’ Choice
J. Chem. Theory Comput., 2018, 14 (8), pp 4168–4175
DOI: 10.1021/acs.jctc.8b00378

Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (12), pp 6127–6138
DOI: 10.1021/acs.jctc.8b00391


Journal of Medicinal Chemistry

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Protac-Induced Protein Degradation in Drug Discovery: Breaking the Rules or Just Making New Ones?
This article is part of the Inducing Protein Degradation as a Therapeutic Strategy special issue.
J. Med. Chem., 2018, 61 (2), pp 444–452
DOI: 10.1021/acs.jmedchem.7b01272

Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton’s Tyrosine Kinase Inhibitor in Early Clinical Development
J. Med. Chem., 2018, 61 (6), pp 2227–2245
DOI: 10.1021/acs.jmedchem.7b01712

Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression
Open Access through ACS AuthorChoice
J. Med. Chem., 2018, 61 (2), pp 462–481
DOI: 10.1021/acs.jmedchem.6b01816

Recent Advances in Structure-Based Drug Design Targeting Class A G Protein-Coupled Receptors Utilizing Crystal Structures and Computational Simulations
Open Access through ACS AuthorChoice
J. Med. Chem., 2018, 61 (1), pp 1–46
DOI: 10.1021/acs.jmedchem.6b01453

Inducing Protein Degradation as a Therapeutic Strategy
This article is part of the Inducing Protein Degradation as a Therapeutic Strategy special issue.
J. Med. Chem., 2018, 61 (2), pp 403–404
DOI: 10.1021/acs.jmedchem.7b01333


Journal of Natural Products

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Bioactivity-Based Molecular Networking for the Discovery of Drug Leads in Natural Product Bioassay-Guided Fractionation
Open Access through ACS Editors’ Choice
J. Nat. Prod., 2018, 81 (4), pp 758–767
DOI: 10.1021/acs.jnatprod.7b00737

Quest for Efficacious Next-Generation Taxoid Anticancer Agents and Their Tumor-Targeted Delivery
This article is part of the Special Issue in Honor of Susan Horwitz special issue.
Open Access through ACS Editors’ Choice
J. Nat. Prod., 2018, 81 (3), pp 703–721
DOI: 10.1021/acs.jnatprod.7b01012

Jizanpeptins, Cyanobacterial Protease Inhibitors from a Symploca sp. Cyanobacterium Collected in the Red Sea
Open Access through ACS Editors’ Choice
J. Nat. Prod., 2018, 81 (6), pp 1417–1425
DOI: 10.1021/acs.jnatprod.8b00117

Natural Deep Eutectic Solvents: Properties, Applications, and Perspectives
This article is part of the Special Issue in Honor of Susan Horwitz special issue.
J. Nat. Prod., 2018, 81 (3), pp 679–690
DOI: 10.1021/acs.jnatprod.7b00945

Keikipukalides, Furanocembrane Diterpenes from the Antarctic Deep Sea Octocoral Plumarella delicatissima
Open Access through ACS AuthorChoice
J. Nat. Prod., 2018, 81 (1), pp 117–123
DOI: 10.1021/acs.jnatprod.7b00732


The Journal of Physical Chemistry B

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The Bend+Libration Combination Band Is an Intrinsic, Collective, and Strongly Solute-Dependent Reporter on the Hydrogen Bonding Network of Liquid Water
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (9), pp 2587–2599
DOI: 10.1021/acs.jpcb.7b09641

Virtual Issue on Physical Chemistry in South Korea
J. Phys. Chem. B, 2018, 122 (35), pp 8315–8316
DOI: 10.1021/acs.jpcb.8b07245

Dynamics of Long-Distance Hydrogen-Bond Networks in Photosystem II
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (17), pp 4625–4641
DOI: 10.1021/acs.jpcb.8b00649

Exploring GPCR–Lipid Interactions by Molecular Dynamics Simulations: Excitements, Challenges, and the Way Forward
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (22), pp 5727–5737
DOI: 10.1021/acs.jpcb.8b01657

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (14), pp 3667–3679
DOI: 10.1021/acs.jpcb.7b10574


The Journal of Physical Chemistry Letters

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Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (5), pp 1064–1071
DOI: 10.1021/acs.jpclett.8b00170

Zero-Dimensional Cesium Lead Halides: History, Properties, and Challenges
Open Access through ACS Editors’ Choice
J. Phys. Chem. Lett., 2018, 9 (9), pp 2326–2337
DOI: 10.1021/acs.jpclett.8b00572

Atomic Layer Etching: Rethinking the Art of Etch
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (16), pp 4814–4821
DOI: 10.1021/acs.jpclett.8b00997

Molecular Insight into the Slipperiness of Ice
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (11), pp 2838–2842
DOI: 10.1021/acs.jpclett.8b01188

Lead-Free Perovskite Nanocrystals for Light-Emitting Devices
J. Phys. Chem. Lett., 2018, 9 (7), pp 1573–1583
DOI: 10.1021/acs.jpclett.8b00301


Journal of Proteome Research

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Performance Evaluation of the Q Exactive HF-X for Shotgun Proteomics
J. Proteome Res., 2018, 17 (1), pp 727–738
DOI: 10.1021/acs.jproteome.7b00602

Deep Learning Accurately Predicts Estrogen Receptor Status in Breast Cancer Metabolomics Data
Open Access through ACS AuthorChoice
J. Proteome Res., 2018, 17 (1), pp 337–347
DOI: 10.1021/acs.jproteome.7b00595

Polylysine is a Proteostasis Network-Engaging Structural Determinant
Open Access through ACS AuthorChoice
J. Proteome Res., 2018, 17 (5), pp 1967–1977
DOI: 10.1021/acs.jproteome.8b00108

Extending the Compatibility of the SP3 Paramagnetic Bead Processing Approach for Proteomics
J. Proteome Res., 2018, 17 (4), pp 1730–1740
DOI: 10.1021/acs.jproteome.7b00913

Comparison of Internal Standard Approaches for SRM Analysis of Alpha-Synuclein in Cerebrospinal Fluid
Open Access through ACS Editors’ Choice
J. Proteome Res., 2018, 17 (1), pp 516–523
DOI: 10.1021/acs.jproteome.7b00660


Molecular Pharmaceutics

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Oral Administration and Detection of a Near-Infrared Molecular Imaging Agent in an Orthotopic Mouse Model for Breast Cancer Screening
Open Access through ACS Editors’ Choice
Mol. Pharmaceutics, 2018, 15 (5), pp 1746–1754
DOI: 10.1021/acs.molpharmaceut.7b00994

Artificial Intelligence for Drug Discovery, Biomarker Development, and Generation of Novel Chemistry
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Mol. Pharmaceutics, 2018, 15 (10), pp 4311–4313
DOI: 10.1021/acs.molpharmaceut.8b00930

Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4398–4405
DOI: 10.1021/acs.molpharmaceut.8b00839

Adversarial Threshold Neural Computer for Molecular de Novo Design
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4386–4397
DOI: 10.1021/acs.molpharmaceut.7b01137

3D Molecular Representations Based on the Wave Transform for Convolutional Neural Networks
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4378–4385
DOI: 10.1021/acs.molpharmaceut.7b01134

Most-Read Articles of 2018: Applied Chemistry

There are lots of different ways to look at the reach of an article. You can look at citations, Altmetric Attention Scores, awards, and more. One way to consider the influence of an article is just by looking at how many people chose to read it. To that end, we’ve compiled lists of the five most-read chemistry articles that appeared in each ACS Publications journal in 2018, including research, reviews, perspectives, and editorial pieces. These lists were not chosen by the journal’s editors and should not be taken as a “best of” list, but as another perspective on where the chemistry community allocated their attention over the past year.

Get free monthly updates on the most-read research in your field.

Read more of 2018’s most-read articles: Analytical | Biological | Materials Science & Engineering | Multidisciplinary | Organic/Inorganic | Physical


ACS Applied Materials & Interfaces
Fine Art of Thermoelectricity
Open Access through ACS Editors’ Choice
ACS Appl. Mater. Interfaces, 2018, 10 (5), pp 4737–4742
DOI: 10.1021/acsami.7b17491

Highly Elastic Biodegradable Single-Network Hydrogel for Cell Printing
Open Access through ACS Editors’ Choice
ACS Appl. Mater. Interfaces, 2018, 10 (12), pp 9969–9979
DOI: 10.1021/acsami.8b01294

Polydopamine Surface Chemistry: A Decade of Discovery
This article is part of the 10 Years of Polydopamine: Current Status and Future Directions special issue.
ACS Appl. Mater. Interfaces, 2018, 10 (9), pp 7523–7540
DOI: 10.1021/acsami.7b19865

Reliable Multivalued Conductance States in TaOx Memristors through Oxygen Plasma-Assisted Electrode Deposition with in Situ-Biased Conductance State Transmission Electron Microscopy Analysis
Open Access through ACS AuthorChoice
ACS Appl. Mater. Interfaces, 2018, 10 (35), pp 29757–29765
DOI: 10.1021/acsami.8b09046

Achieving Multicolor Long-Lived Luminescence in Dye-Encapsulated Metal–Organic Frameworks and Its Application to Anticounterfeiting Stamps
ACS Appl. Mater. Interfaces, 2018, 10 (2), pp 1802–1809
DOI: 10.1021/acsami.7b13486


ACS Applied Energy Materials
ACS Applied Energy Materials: A New Journal for Applied Energy Research
ACS Appl. Energy Mater., 2018, 1 (1), pp 1–2
DOI: 10.1021/acsaem.8b00019

Tuning the Basal Plane Functionalization of Two-Dimensional Metal Carbides (MXenes) To Control Hydrogen Evolution Activity
ACS Appl. Energy Mater., 2018, 1 (1), pp 173–180
DOI: 10.1021/acsaem.7b00054

Electropolymerization of Aniline on Nickel-Based Electrocatalysts Substantially Enhances Their Performance for Hydrogen Evolution
ACS Appl. Energy Mater., 2018, 1 (1), pp 3–8
DOI: 10.1021/acsaem.7b00005

Interweaved Nickel Phosphide Sponge as an Electrode for Flexible Supercapattery and Water Splitting Applications
ACS Appl. Energy Mater., 2018, 1 (1), pp 78–92
DOI: 10.1021/acsaem.7b00006

Compositional Engineering To Improve the Stability of Lead Halide Perovskites: A Comparative Study of Cationic and Anionic Dopants
ACS Appl. Energy Mater., 2018, 1 (1), pp 181–190
DOI: 10.1021/acsaem.7b00065


ACS Applied Nano Material
Introducing ACS Applied Nano Materials
ACS Appl. Nano Mater., 2018, 1 (1), pp 1–1
DOI: 10.1021/acsanm.8b00027

Nanostructured MoS2-Based Advanced Biosensors: A Review
ACS Appl. Nano Mater., 2018, 1 (1), pp 2–25
DOI: 10.1021/acsanm.7b00157

Low-Cost Synthesis of Highly Luminescent Colloidal Lead Halide Perovskite Nanocrystals by Wet Ball Milling
ACS Appl. Nano Mater., 2018, 1 (3), pp 1300–1308
DOI: 10.1021/acsanm.8b00038

High-Performance CsPbX3 Perovskite Quantum-Dot Light-Emitting Devices via Solid-State Ligand Exchange
ACS Appl. Nano Mater., 2018, 1 (2), pp 488–496
DOI: 10.1021/acsanm.7b00212

The Crystallinity of Nanocellulose: Dispersion-Induced Disordering of the Grain Boundary in Biologically Structured Cellulose
Open Access through ACS AuthorChoice
ACS Appl. Nano Mater., 2018, 1 (10), pp 5774–5785
DOI: 10.1021/acsanm.8b01438


ACS Biomaterials Science & Engineering
Inhibition of Bacterial Adhesion on Nanotextured Stainless Steel 316L by Electrochemical Etching
Open Access through ACS AuthorChoice
ACS Biomater. Sci. Eng., 2018, 4 (1), pp 90–97
DOI: 10.1021/acsbiomaterials.7b00544

Early Career Board Announcement
ACS Biomater. Sci. Eng., 2018, 4 (10), pp 3450–3450
DOI: 10.1021/acsbiomaterials.8b01125

3D Printing of PDMS Improves Its Mechanical and Cell Adhesion Properties
ACS Biomater. Sci. Eng., 2018, 4 (2), pp 682–693
DOI: 10.1021/acsbiomaterials.7b00646

Isolation and Identification of Proteins Secreted by Cells Cultured within Synthetic Hydrogel-Based Matrices
Open Access through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2018, 4 (3), pp 836–845
DOI: 10.1021/acsbiomaterials.7b00647

In Vitro Modeling of Mechanics in Cancer Metastasis
This article is part of the Tissue Engineering and Biomaterials Approaches to Tumor Modeling special issue.
Open Access through ACS AuthorChoice
ACS Biomater. Sci. Eng., 2018, 4 (2), pp 294–301
DOI: 10.1021/acsbiomaterials.7b00041


ACS Combinatorial Science

Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR
Open Access through ACS AuthorChoice
ACS Comb. Sci., 2018, 20 (4), pp 192–196
DOI: 10.1021/acscombsci.7b00145

Solid-Phase Synthesis of β-Amino Ketones Via DNA-Compatible Organocatalytic Mannich Reactions
ACS Comb. Sci., 2018, 20 (2), pp 55–60
DOI: 10.1021/acscombsci.7b00151

Detection of Circulating Tumor Cells Using Microfluidics
ACS Comb. Sci., 2018, 20 (3), pp 107–126
DOI: 10.1021/acscombsci.7b00146

DNA-Compatible Solid-Phase Combinatorial Synthesis of β-Cyanoacrylamides and Related Electrophiles
ACS Comb. Sci., 2018, 20 (2), pp 61–69
DOI: 10.1021/acscombsci.7b00169

Comparison of Cell Permeability of Cyclic Peptoids and Linear Peptoids
ACS Comb. Sci., 2018, 20 (4), pp 237–242
DOI: 10.1021/acscombsci.7b00194


ACS Energy Letters
Addressing the Challenge of Carbon-Free Energy
ACS Energy Lett., 2018, 3 (7), pp 1521–1522
DOI: 10.1021/acsenergylett.8b00889

Semiconductor Photocatalysis: “Tell Us the Complete Story!”
ACS Energy Lett., 2018, 3 (3), pp 622–623
DOI: 10.1021/acsenergylett.8b00196

Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications
Open Access through ACS Editors’ Choice
ACS Energy Lett., 2018, 3 (2), pp 297–304
DOI: 10.1021/acsenergylett.7b01167

Colloidal CsPbX3 (X = Cl, Br, I) Nanocrystals 2.0: Zwitterionic Capping Ligands for Improved Durability and Stability
Open Access through ACS AuthorChoice
ACS Energy Lett., 2018, 3 (3), pp 641–646
DOI: 10.1021/acsenergylett.8b00035

Low-Dimensional Organometal Halide Perovskites
Open Access through ACS Editors’ Choice
ACS Energy Lett., 2018, 3 (1), pp 54–62
DOI: 10.1021/acsenergylett.7b00926


ACS Infectious Diseases

Developments in Glycopeptide Antibiotics
Open Access through ACS Editors’ Choice
ACS Infect. Dis., 2018, 4 (5), pp 715–735
DOI: 10.1021/acsinfecdis.7b00258

Fragment-Based Screening of a Natural Product Library against 62 Potential Malaria Drug Targets Employing Native Mass Spectrometry
Open Access through ACS Editors’ Choice
This article is part of the Drug Discovery for Global Health special issue.
ACS Infect. Dis., 2018, 4 (4), pp 431–444
DOI: 10.1021/acsinfecdis.7b00197

Targeting the Proteostasis Network for Mycobacterial Drug Discovery
This article is part of the Drug Discovery for Global Health special issue.
Open Access through ACS AuthorChoice
ACS Infect. Dis., 2018, 4 (4), pp 478–498
DOI: 10.1021/acsinfecdis.7b00231

The Human Microbiome
This article is part of the The Microbiome special issue.
ACS Infect. Dis., 2018, 4 (1), pp 1–2
DOI: 10.1021/acsinfecdis.7b00248

Total Syntheses of Bulgecins A, B, and C and Their Bactericidal Potentiation of the β-Lactam Antibiotics
Open Access through ACS Editors’ Choice
ACS Infect. Dis., 2018, 4 (6), pp 860–867
DOI: 10.1021/acsinfecdis.8b00105


ACS Medicinal Chemistry Letters

Discovery of AG-120 (Ivosidenib): A First-in-Class Mutant IDH1 Inhibitor for the Treatment of IDH1 Mutant Cancers
Open Access through ACS AuthorChoice
ACS Med. Chem. Lett., 2018, 9 (4), pp 300–305
DOI: 10.1021/acsmedchemlett.7b00421

Investigating the Behavior of Published PAINS Alerts Using a Pharmaceutical Company Data Set
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (8), pp 792–796
DOI: 10.1021/acsmedchemlett.8b00097

Discovery of Spiro Oxazolidinediones as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (1), pp 28–33
DOI: 10.1021/acsmedchemlett.7b00395

Late-Stage Microsomal Oxidation Reduces Drug–Drug Interaction and Identifies Phosphodiesterase 2A Inhibitor PF-06815189
Open Access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2018, 9 (2), pp 68–72
DOI: 10.1021/acsmedchemlett.7b00343

Strategy for Extending Half-life in Drug Design and Its Significance
This article is part of the Med Chem Tech: Driving Drug Development special issue.
ACS Med. Chem. Lett., 2018, 9 (6), pp 528–533
DOI: 10.1021/acsmedchemlett.8b00018


ACS Pharmacology & Translational Science

DREADD Agonist 21 Is an Effective Agonist for Muscarinic-Based DREADDs in Vitro and in Vivo
ACS Pharmacol. Transl. Sci., 2018, 1 (1), pp 61–72
DOI: 10.1021/acsptsci.8b00012

Beyond Glucagon-like Peptide-1: Is G-Protein Coupled Receptor Polypharmacology the Path Forward to Treating Metabolic Diseases?
ACS Pharmacol. Transl. Sci., 2018, 1 (1), pp 3–11
DOI: 10.1021/acsptsci.8b00009

Dominant Negative G Proteins Enhance Formation and Purification of Agonist-GPCR-G Protein Complexes for Structure Determination
ACS Pharmacol. Transl. Sci., 2018, 1 (1), pp 12–20
DOI: 10.1021/acsptsci.8b00017

Stabilization of Cyclin-Dependent Kinase 4 by Methionyl-tRNA Synthetase in p16INK4a-Negative Cancer
ACS Pharmacol. Transl. Sci., 2018, 1 (1), pp 21–31
DOI: 10.1021/acsptsci.8b00001

Stabilization of Cyclin-Dependent Kinase 4 by Methionyl-tRNA Synthetase in p16INK4a-Negative Cancer
ACS Pharmacol. Transl. Sci., 2018, 1 (1), pp 21–31
DOI: 10.1021/acsptsci.8b00001


ACS Sensors

Recent Advances in the Development of Chromophore-Based Chemosensors for Nerve Agents and Phosgene
ACS Sens., 2018, 3 (1), pp 27–43
DOI: 10.1021/acssensors.7b00816

Developing Microfluidic Sensing Devices Using 3D Printing
ACS Sens., 2018, 3 (3), pp 522–526
DOI: 10.1021/acssensors.8b00079

Water-Soluble Fluorescent Probe with Dual Mitochondria/Lysosome Targetability for Selective Superoxide Detection in Live Cells and in Zebrafish Embryos
ACS Sens., 2018, 3 (1), pp 59–64
DOI: 10.1021/acssensors.7b00831

Hacking CD/DVD/Blu-ray for Biosensing
Open Access through ACS AuthorChoice
ACS Sens., 2018, 3 (7), pp 1222–1232
DOI: 10.1021/acssensors.8b00340

Superwettable Electrochemical Biosensor toward Detection of Cancer Biomarkers
ACS Sens., 2018, 3 (1), pp 72–78
DOI: 10.1021/acssensors.7b00868


ACS Sustainable Chemistry & Engineering

2D/2D g-C3N4/MnO2 Nanocomposite as a Direct Z-Scheme Photocatalyst for Enhanced Photocatalytic Activity
ACS Sustainable Chem. Eng., 2018, 6 (1), pp 965–973
DOI: 10.1021/acssuschemeng.7b03289

Approaches to Sustainable and Continually Recyclable Cross-Linked Polymers
Open Access through ACS Editors’ Choice
ACS Sustainable Chem. Eng., 2018, 6 (9), pp 11145–11159
DOI: 10.1021/acssuschemeng.8b02355

A Critical Review and Analysis on the Recycling of Spent Lithium-Ion Batteries
ACS Sustainable Chem. Eng., 2018, 6 (2), pp 1504–1521
DOI: 10.1021/acssuschemeng.7b03811

Converting Waste Papers to Fluorescent Carbon Dots in the Recycling Process without Loss of Ionic Liquids and Bioimaging Applications
Open Access through ACS Editors’ Choice
ACS Sustainable Chem. Eng., 2018, 6 (4), pp 4510–4515
DOI: 10.1021/acssuschemeng.8b00353

Advancing the Use of Sustainability Metrics in ACS Sustainable Chemistry & Engineering
ACS Sustainable Chem. Eng., 2018, 6 (1), pp 1–1
DOI: 10.1021/acssuschemeng.7b04700


ACS Synthetic Biology

Serine Integrases: Advancing Synthetic Biology
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (2), pp 299–310
DOI: 10.1021/acssynbio.7b00308

Rational Design of Mini-Cas9 for Transcriptional Activation
ACS Synth. Biol., 2018, 7 (4), pp 978–985
DOI: 10.1021/acssynbio.7b00404

Biosynthesis of Orthogonal Molecules Using Ferredoxin and Ferredoxin-NADP+ Reductase Systems Enables Genetically Encoded PhyB Optogenetics
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (2), pp 706–717
DOI: 10.1021/acssynbio.7b00413

Multiplexed CRISPR/Cas9 Genome Editing and Gene Regulation Using Csy4 in Saccharomyces cerevisiae
ACS Synth. Biol., 2018, 7 (1), pp 10–15
DOI: 10.1021/acssynbio.7b00259

Cameo: A Python Library for Computer Aided Metabolic Engineering and Optimization of Cell Factories
Open Access through ACS AuthorChoice
ACS Synth. Biol., 2018, 7 (4), pp 1163–1166
DOI: 10.1021/acssynbio.7b00423


Analytical Chemistry

Sniffing Entrapped Humans with Sensor Arrays
Open Access through ACS AuthorChoice
Anal. Chem., 2018, 90 (8), pp 4940–4945
DOI: 10.1021/acs.analchem.8b00237

Detection of Pathogenic Microorganisms by Microfluidics Based Analytical Methods
Anal. Chem., 2018, 90 (9), pp 5512–5520
DOI: 10.1021/acs.analchem.8b00399

Deciphering Protein O-Glycosylation: Solid-Phase Chemoenzymatic Cleavage and Enrichment
Open Access through ACS Editors’ Choice
Anal. Chem., 2018, 90 (13), pp 8261–8269
DOI: 10.1021/acs.analchem.8b01834

Water Analysis: Emerging Contaminants and Current Issues
This article is part of the Fundamental and Applied Reviews in Analytical Chemistry 2018 special issue.
Anal. Chem., 2018, 90 (1), pp 398–428
DOI: 10.1021/acs.analchem.7b04577

DNAzyme-Mediated Assays for Amplified Detection of Nucleic Acids and Proteins
This article is part of the Fundamental and Applied Reviews in Analytical Chemistry 2018 special issue.
Open Access through ACS AuthorChoice
Anal. Chem., 2018, 90 (1), pp 190–207
DOI: 10.1021/acs.analchem.7b04926


Chemical Research in Toxicology

Association of Type 2 Diabetes with Submicron Titanium Dioxide Crystals in the Pancreas
Open Access through ACS AuthorChoice
Chem. Res. Toxicol., 2018, 31 (6), pp 506–509
DOI: 10.1021/acs.chemrestox.8b00047

Free-Base Nicotine Determination in Electronic Cigarette Liquids by 1H NMR Spectroscopy
Open Access through ACS Editors’ Choice
Chem. Res. Toxicol., 2018, 31 (6), pp 431–434
DOI: 10.1021/acs.chemrestox.8b00097

Who Are the New Editors of Chemical Research in Toxicology?
Chem. Res. Toxicol., 2018, 31 (2), pp 67–67
DOI: 10.1021/acs.chemrestox.8b00015

The Wild West of E-Cigarettes
Chem. Res. Toxicol., 2018, 31 (9), pp 823–824
DOI: 10.1021/acs.chemrestox.8b00214

Simple Determination of Gaseous and Particulate Compounds Generated from Heated Tobacco Products
Open Access through ACS AuthorChoice
Chem. Res. Toxicol., 2018, 31 (7), pp 585–593
DOI: 10.1021/acs.chemrestox.8b00024


Crystal Growth & Design

Creating Cocrystals: A Review of Pharmaceutical Cocrystal Preparation Routes and Applications
Open Access through ACS Editors’ Choice
Cryst. Growth Des., 2018, 18 (10), pp 6370–6387
DOI: 10.1021/acs.cgd.8b00933

Control of π–π Stacking via Crystal Engineering in Organic Conjugated Small Molecule Crystals
Published as part of a Crystal Growth and Design virtual special issue on π−π Stacking in Crystal Engineering: Fundamentals and Applications
Cryst. Growth Des., 2018, 18 (1), pp 7–15
DOI: 10.1021/acs.cgd.7b01385

Distinguishing Metal–Organic Frameworks
Open Access through ACS AuthorChoice
Cryst. Growth Des., 2018, 18 (3), pp 1738–1747
DOI: 10.1021/acs.cgd.7b01663

Evaluating the Energetic Driving Force for Cocrystal Formation
Open Access through ACS Editors’ Choice
Cryst. Growth Des., 2018, 18 (2), pp 892–904
DOI: 10.1021/acs.cgd.7b01375

Room-Temperature Synthesis of Two-Dimensional Metal–Organic Frameworks with Controllable Size and Functionality for Enhanced CO2 Sorption
Cryst. Growth Des., 2018, 18 (5), pp 3209–3214
DOI: 10.1021/acs.cgd.8b00349


Energy & Fuels

Catalytic Exhaust Gas Recirculation-Loop Reforming for High Efficiency in a Stoichiometric Spark-Ignited Engine through Thermochemical Recuperation and Dilution Limit Extension, Part 2: Engine Performance
Open Access through ACS AuthorChoice
Energy Fuels, 2018, 32 (2), pp 2257–2266
DOI: 10.1021/acs.energyfuels.7b02565

Separation of Landfill Gas CH4 from N2 Using Pressure Vacuum Swing Adsorption Cycles with Heavy Reflux
Energy Fuels, 2018, 32 (3), pp 3488–3498
DOI: 10.1021/acs.energyfuels.7b03534

Carbon Dioxide Methanation over Nickel-Based Catalysts Supported on Various Mesoporous Material
Energy Fuels, 2018, 32 (3), pp 3681–3689
DOI: 10.1021/acs.energyfuels.7b03826

A Combined Overview of Combustion, Pyrolysis, and Gasification of Biomass
Energy Fuels, 2018, 32 (7), pp 7294–7318
DOI: 10.1021/acs.energyfuels.8b01678

Emission Modeling of an Interturbine Burner Based on Flameless Combustion
Open Access through ACS AuthorChoice
Energy Fuels, 2018, 32 (1), pp 822–838
DOI: 10.1021/acs.energyfuels.7b02473


Environmental Science & Technology

Microplastics and Nanoplastics in Aquatic Environments: Aggregation, Deposition, and Enhanced Contaminant Transport
Environ. Sci. Technol., 2018, 52 (4), pp 1704–1724
DOI: 10.1021/acs.est.7b05559

Pollutants in Plastics within the North Pacific Subtropical Gyre
Open Access through ACS AuthorChoice
Environ. Sci. Technol., 2018, 52 (2), pp 446–456
DOI: 10.1021/acs.est.7b04682

Drinking Water Disinfection Byproducts (DBPs) and Human Health Effects: Multidisciplinary Challenges and Opportunities
Open Access through ACS Editors’ Choice
Environ. Sci. Technol., 2018, 52 (4), pp 1681–1689
DOI: 10.1021/acs.est.7b05440

What is the Best Biological Process for Nitrogen Removal: When and Why?
Environ. Sci. Technol., 2018, 52 (7), pp 3835–3841
DOI: 10.1021/acs.est.7b05832

Global Survey of Antibiotic Resistance Genes in Air
Open Access through ACS Editors’ Choice
Environ. Sci. Technol., 2018, 52 (19), pp 10975–10984
DOI: 10.1021/acs.est.8b02204


Environmental Science & Technology Letters

Ambient PM2.5 Reduces Global and Regional Life Expectancy
Open Access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2018, 5 (9), pp 546–551
DOI: 10.1021/acs.estlett.8b00360

Source Apportionment of Brown Carbon Absorption by Coupling Ultraviolet–Visible Spectroscopy with Aerosol Mass Spectrometry
Open Access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2018, 5 (6), pp 302–308
DOI: 10.1021/acs.estlett.8b00118

Get Personal: The Author Impact Factor
Environ. Sci. Technol. Lett., 2018, 5 (1), pp 1–2
DOI: 10.1021/acs.estlett.7b00546

Reinventing Fenton Chemistry: Iron Oxychloride Nanosheet for pH-Insensitive H2O2 Activation
Environ. Sci. Technol. Lett., 2018, 5 (3), pp 186–191
DOI: 10.1021/acs.estlett.8b00065

High-Pressure Reverse Osmosis for Energy-Efficient Hypersaline Brine Desalination: Current Status, Design Considerations, and Research Needs
Open Access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2018, 5 (8), pp 467–475
DOI: 10.1021/acs.estlett.8b00274


Industrial & Engineering Chemistry Research

Announcing the 2018 Class of Influential Researchers
Ind. Eng. Chem. Res., 2018, 57 (38), pp 12601–12601
DOI: 10.1021/acs.iecr.8b04315

I&EC Research 2018 Excellence in Review Awards
Ind. Eng. Chem. Res., 2018, 57 (36), pp 12017–12017
DOI: 10.1021/acs.iecr.8b04050

A Review on Superhydrophobic Polymer Nanocoatings: Recent Development and Applications
Ind. Eng. Chem. Res., 2018, 57 (8), pp 2727–2745
DOI: 10.1021/acs.iecr.7b04887

Colloidal Synthesis of Semiconductor Quantum Dots toward Large-Scale Production: A Review
Ind. Eng. Chem. Res., 2018, 57 (6), pp 1790–1802
DOI: 10.1021/acs.iecr.7b04836

Mussel Inspired Modification for Aluminum Oxide/Silicone Elastomer Composites with Largely Improved Thermal Conductivity and Low Dielectric Constant
Open Access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2018, 57 (9), pp 3255–3262
DOI: 10.1021/acs.iecr.7b04970


Journal of Agricultural and Food Chemistry

Inhibition of Oral Pathogens Adhesion to Human Gingival Fibroblasts by Wine Polyphenols Alone and in Combination with an Oral Probiotic
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (9), pp 2071–2082
DOI: 10.1021/acs.jafc.7b05466

Time-Resolved Gravimetric Method To Assess Degassing of Roasted Coffee
Open Access through ACS AuthorChoice
J. Agric. Food Chem., 2018, 66 (21), pp 5293–5300
DOI: 10.1021/acs.jafc.7b03310

Transcriptome Analysis of Hepatopancreas from the Cr (VI)-Stimulated Mantis Shrimp (Oratosquilla oratoria) by Illumina Paired-End Sequencing: Assembly, Annotation, and Expression Analysis
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (11), pp 2598–2606
DOI: 10.1021/acs.jafc.7b05074

Yeast Metabolites of Glycated Amino Acids in Beer
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (28), pp 7451–7460
DOI: 10.1021/acs.jafc.8b01329

Heterologous and High Production of Ergothioneine in Escherichia coli
Open Access through ACS Editors’ Choice
J. Agric. Food Chem., 2018, 66 (5), pp 1191–1196
DOI: 10.1021/acs.jafc.7b04924


Journal of Chemical & Engineering Data

Introducing the “Emerging Investigators” Special Issue
This article is part of the Emerging Investigators special issue.
J. Chem. Eng. Data, 2018, 63 (7), pp 2335–2340
DOI: 10.1021/acs.jced.8b00507

Solubility of the Proteinogenic α-Amino Acids in Water, Ethanol, and Ethanol–Water Mixtures
Open Access through ACS AuthorChoice
J. Chem. Eng. Data, 2018, 63 (3), pp 488–497
DOI: 10.1021/acs.jced.7b00486

Palladium(II) Chloride Complex Ion Recovery from Aqueous Solutions Using Adsorption on Activated Carbon
Open Access through ACS AuthorChoice
J. Chem. Eng. Data, 2018, 63 (3), pp 702–711
DOI: 10.1021/acs.jced.7b00885

Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces
Open Access through ACS Editors’ Choice
J. Chem. Eng. Data, 2018, 63 (1), pp 246–257
DOI: 10.1021/acs.jced.7b00886

Festschrift Honoring Cor J. Peters
This article is part of the In Honor of Cor Peters special issue.
J. Chem. Eng. Data, 2018, 63 (4), pp 859–859
DOI: 10.1021/acs.jced.8b00149


Journal of Chemical Information and Modeling

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations
Open Access through ACS Editors’ Choice
J. Chem. Inf. Model., 2018, 58 (3), pp 579–590
DOI: 10.1021/acs.jcim.7b00663

Reinforced Adversarial Neural Computer for de Novo Molecular Design
Open Access through ACS AuthorChoice
J. Chem. Inf. Model., 2018, 58 (6), pp 1194–1204
DOI: 10.1021/acs.jcim.7b00690

KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
J. Chem. Inf. Model., 2018, 58 (2), pp 287–296
DOI: 10.1021/acs.jcim.7b00650

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition
J. Chem. Inf. Model., 2018, 58 (1), pp 27–35
DOI: 10.1021/acs.jcim.7b00616

Predicted Biological Activity of Purchasable Chemical Space
Open Access through ACS AuthorChoice
J. Chem. Inf. Model., 2018, 58 (1), pp 148–164
DOI: 10.1021/acs.jcim.7b00316


Journal of Chemical Theory and Computation

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Open Access through ACS Editors’ Choice
J. Chem. Theory Comput., 2018, 14 (2), pp 670–683
DOI: 10.1021/acs.jctc.7b01061

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (7), pp 3859–3869
DOI: 10.1021/acs.jctc.8b00230

Force Field Parametrization of Metal Ions from Statistical Learning Techniques
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (1), pp 255–273
DOI: 10.1021/acs.jctc.7b00779

Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation
Open Access through ACS Editors’ Choice
J. Chem. Theory Comput., 2018, 14 (8), pp 4168–4175
DOI: 10.1021/acs.jctc.8b00378

Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas
Open Access through ACS AuthorChoice
J. Chem. Theory Comput., 2018, 14 (12), pp 6127–6138
DOI: 10.1021/acs.jctc.8b00391


Journal of Medicinal Chemistry

Protac-Induced Protein Degradation in Drug Discovery: Breaking the Rules or Just Making New Ones?
This article is part of the Inducing Protein Degradation as a Therapeutic Strategy special issue.
J. Med. Chem., 2018, 61 (2), pp 444–452
DOI: 10.1021/acs.jmedchem.7b01272

Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton’s Tyrosine Kinase Inhibitor in Early Clinical Development
J. Med. Chem., 2018, 61 (6), pp 2227–2245
DOI: 10.1021/acs.jmedchem.7b01712

Discovery of a Small-Molecule Degrader of Bromodomain and Extra-Terminal (BET) Proteins with Picomolar Cellular Potencies and Capable of Achieving Tumor Regression
Open Access through ACS AuthorChoice
J. Med. Chem., 2018, 61 (2), pp 462–481
DOI: 10.1021/acs.jmedchem.6b01816

Recent Advances in Structure-Based Drug Design Targeting Class A G Protein-Coupled Receptors Utilizing Crystal Structures and Computational Simulations
Open Access through ACS AuthorChoice
J. Med. Chem., 2018, 61 (1), pp 1–46
DOI: 10.1021/acs.jmedchem.6b01453

Inducing Protein Degradation as a Therapeutic Strategy
This article is part of the Inducing Protein Degradation as a Therapeutic Strategy special issue.
J. Med. Chem., 2018, 61 (2), pp 403–404
DOI: 10.1021/acs.jmedchem.7b01333


The Journal of Physical Chemistry A

Machine Learning
J. Phys. Chem. A, 2018, 122 (4), pp 879–879
DOI: 10.1021/acs.jpca.8b00034

The Virial Theorem and Covalent Bonding
Open Access through ACS Editors’ Choice
J. Phys. Chem. A, 2018, 122 (39), pp 7880–7893
DOI: 10.1021/acs.jpca.8b08234

Ice Clouds: Atmospheric Ice Nucleation Concept versus the Physical Chemistry of Freezing Atmospheric Drops
J. Phys. Chem. A, 2018, 122 (39), pp 7777–7781
DOI: 10.1021/acs.jpca.8b07926

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes
Open Access through ACS Editors’ Choice
J. Phys. Chem. A, 2018, 122 (17), pp 4219–4245
DOI: 10.1021/acs.jpca.7b08966

Keiji Morokuma
J. Phys. Chem. A, 2018, 122 (4), pp 880–881
DOI: 10.1021/acs.jpca.8b00070


The Journal of Physical Chemistry B

The Bend+Libration Combination Band Is an Intrinsic, Collective, and Strongly Solute-Dependent Reporter on the Hydrogen Bonding Network of Liquid Water
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (9), pp 2587–2599
DOI: 10.1021/acs.jpcb.7b09641

Virtual Issue on Physical Chemistry in South Korea
J. Phys. Chem. B, 2018, 122 (35), pp 8315–8316
DOI: 10.1021/acs.jpcb.8b07245

Dynamics of Long-Distance Hydrogen-Bond Networks in Photosystem II
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (17), pp 4625–4641
DOI: 10.1021/acs.jpcb.8b00649

Exploring GPCR–Lipid Interactions by Molecular Dynamics Simulations: Excitements, Challenges, and the Way Forward
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (22), pp 5727–5737
DOI: 10.1021/acs.jpcb.8b01657

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity
Open Access through ACS Editors’ Choice
J. Phys. Chem. B, 2018, 122 (14), pp 3667–3679
DOI: 10.1021/acs.jpcb.7b10574


The Journal of Physical Chemistry C

Electrolyte Composition in Li/O2 Batteries with LiI Redox Mediators: Solvation Effects on Redox Potentials and Implications for Redox Shuttling
Open Access through ACS AuthorChoice
J. Phys. Chem. C, 2018, 122 (3), pp 1522–1534
DOI: 10.1021/acs.jpcc.7b11859

Visualizing the Effect of Partial Oxide Formation on Single Silver Nanoparticle Electrodissolution
Open Access through ACS Editors’ Choice
J. Phys. Chem. C, 2018, 122 (5), pp 3138–3145
DOI: 10.1021/acs.jpcc.7b11824

Atomic-Scale Structure of the Hematite α-Fe2O3(11̅02) “R-Cut” Surface
Open Access through ACS AuthorChoice
J. Phys. Chem. C, 2018, 122 (3), pp 1657–1669
DOI: 10.1021/acs.jpcc.7b10515

Charge Carrier Dynamics in Cs2AgBiBr6 Double Perovskite
Open Access through ACS AuthorChoice
J. Phys. Chem. C, 2018, 122 (9), pp 4809–4816
DOI: 10.1021/acs.jpcc.8b00572

Intrinsic Point Defects in Inorganic Cesium Lead Iodide Perovskite CsPbI3
J. Phys. Chem. C, 2018, 122 (2), pp 1345–1350
DOI: 10.1021/acs.jpcc.7b10045


The Journal of Physical Chemistry Letters

Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (5), pp 1064–1071
DOI: 10.1021/acs.jpclett.8b00170

Zero-Dimensional Cesium Lead Halides: History, Properties, and Challenges
Open Access through ACS Editors’ Choice
J. Phys. Chem. Lett., 2018, 9 (9), pp 2326–2337
DOI: 10.1021/acs.jpclett.8b00572

Atomic Layer Etching: Rethinking the Art of Etch
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (16), pp 4814–4821
DOI: 10.1021/acs.jpclett.8b00997

Molecular Insight into the Slipperiness of Ice
Open Access through ACS AuthorChoice
J. Phys. Chem. Lett., 2018, 9 (11), pp 2838–2842
DOI: 10.1021/acs.jpclett.8b01188

Lead-Free Perovskite Nanocrystals for Light-Emitting Devices
J. Phys. Chem. Lett., 2018, 9 (7), pp 1573–1583
DOI: 10.1021/acs.jpclett.8b00301


Journal of Proteome Research

Performance Evaluation of the Q Exactive HF-X for Shotgun Proteomics
J. Proteome Res., 2018, 17 (1), pp 727–738
DOI: 10.1021/acs.jproteome.7b00602

Deep Learning Accurately Predicts Estrogen Receptor Status in Breast Cancer Metabolomics Data
Open Access through ACS AuthorChoice
J. Proteome Res., 2018, 17 (1), pp 337–347
DOI: 10.1021/acs.jproteome.7b00595

Polylysine is a Proteostasis Network-Engaging Structural Determinant
Open Access through ACS AuthorChoice
J. Proteome Res., 2018, 17 (5), pp 1967–1977
DOI: 10.1021/acs.jproteome.8b00108

Extending the Compatibility of the SP3 Paramagnetic Bead Processing Approach for Proteomics
J. Proteome Res., 2018, 17 (4), pp 1730–1740
DOI: 10.1021/acs.jproteome.7b00913

Comparison of Internal Standard Approaches for SRM Analysis of Alpha-Synuclein in Cerebrospinal Fluid
Open Access through ACS Editors’ Choice
J. Proteome Res., 2018, 17 (1), pp 516–523
DOI: 10.1021/acs.jproteome.7b00660


Molecular Pharmaceutics

Oral Administration and Detection of a Near-Infrared Molecular Imaging Agent in an Orthotopic Mouse Model for Breast Cancer Screening
Open Access through ACS Editors’ Choice
Mol. Pharmaceutics, 2018, 15 (5), pp 1746–1754
DOI: 10.1021/acs.molpharmaceut.7b00994

Artificial Intelligence for Drug Discovery, Biomarker Development, and Generation of Novel Chemistry
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Mol. Pharmaceutics, 2018, 15 (10), pp 4311–4313
DOI: 10.1021/acs.molpharmaceut.8b00930

Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4398–4405
DOI: 10.1021/acs.molpharmaceut.8b00839

Adversarial Threshold Neural Computer for Molecular de Novo Design
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4386–4397
DOI: 10.1021/acs.molpharmaceut.7b01137

3D Molecular Representations Based on the Wave Transform for Convolutional Neural Networks
This article is part of the Deep Learning for Drug Discovery and Biomarker Development special issue.
Open Access through ACS AuthorChoice
Mol. Pharmaceutics, 2018, 15 (10), pp 4378–4385
DOI: 10.1021/acs.molpharmaceut.7b01134


Organic Process Research & Development

Applications of Flow Chemistry in Drug Development: Highlights of Recent Patent Literature
Org. Process Res. Dev., 2018, 22 (1), pp 13–20
DOI: 10.1021/acs.oprd.7b00363

Recent Developments in the Reduction of Aromatic and Aliphatic Nitro Compounds to Amines
Org. Process Res. Dev., 2018, 22 (4), pp 430–445
DOI: 10.1021/acs.oprd.6b00205

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2018, 22 (1), pp 1–12
DOI: 10.1021/acs.oprd.7b00390

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2018, 22 (3), pp 257–266
DOI: 10.1021/acs.oprd.8b00061

Synthetic Strategies toward SGLT2 Inhibitors
Open Access through ACS AuthorChoice
Org. Process Res. Dev., 2018, 22 (4), pp 467–488
DOI: 10.1021/acs.oprd.8b00017

Announcing the 2019 Advances in Measurement Science Lectureship Award Winners

ACS Sensors, Analytical Chemistry, Journal of Proteome Research, and the ACS Division of Analytical Chemistry are excited to announce the winners of the 2019 Advances in Measurement Science Lectureship Award:

Second Annual Advances in Measurement Science Lectureship

The ACS  measurement journals and the ACS Division of Analytical Chemistry are pleased to present the 2019 Advances in Measurement Science Lectureship Award winners. This award honors members of the community who have made a major and recent impact in the field of measurement science. Winners are selected based on their lecture abstracts and their research output during the past five years.

“We are delighted with the list of awardees for the 2019 Advances in Measurement Science Lectureship. They represent a stunning list of scientists from across the globe and are at the vanguard of the stunning analytical chemistry done throughout the world,” The award is given to one recipient from each region:

“We wanted to cover both the breadth of the incredible analytical chemistry we are publishing, as well as represent the major regions of the globe,” says John R. Yates, Editor-in-Chief, Journal of Proteome Research, Justin Gooding, Editor-in-Chief, ACS Sensors, and Jonathan Sweedler, Editor-in-Chief, Analytical Chemistry.

While each of the award winners have different backgrounds and countries of origin, they all have contributed greatly to measurement science.

Advances in Measurement Science Lectureship Symposium at Pittcon 2019

The second annual Advances in Measurement Science Lectureship Award will be presented at Pittcon 2019 in Philadelphia, Pennsylvania, held March 17-21.

ACS Sensors, Analytical Chemistry, Journal of Proteome Research, and the ACS Division of Analytical Chemistry encourage you to attend the Advances in Measurement Science Lectureship Awards symposium, which will take place on Wednesday, March 20 from 8:30 AM -12:40 PM in Room 126.

Below are three brief interviews with the winners regarding their research and their thoughts on the latest in measurement science.

Charles S. Henry

John R. Yates, Editor-in-Chief, Journal of Proteome Research, remarked that “Paper-based microfluidics is one of the hottest moves in sensing at present and Chuck Henry has been responsible for many of the seminal advances in this area of research.”

Charles S. Henry is a professor of Chemistry at Colorado State University in Fort Collins, Colorado. Here’s what he had to say about the field and his own research:

What do you consider to be the most important advancement in measurement science in the past five years?

I think this is a really hard question to answer because so many advances have been made in so many areas of measurement science. There is not a single distinguishing development but overall significant progress in multiple areas.

What advances has your lab made in the past five years?

In the last 5 years, we have made significant progress in the development of low-cost paper-based microfluidic devices. For decades, the microfluidics community has discussed the use of devices outside the laboratory. Real applications have often been limited, however, because the equipment, such as pumps, have remained large. Paper-based devices rely on capillary wetting to generate fluid flow. Over the last five years, we’ve focused on pushing the boundaries of what we can do with this technology. On the detection side, we have extended the use of electrochemical and colorimetric detection modes as well as methods that quantify based on distance instead of intensity. On the application side, we have continued to push the boundaries on what we can use the technology for environmental analysis, in an effort to aid in understanding human exposure. We have also expanded into biological analysis, specifically targeting sensitive, selective methods for bacteria and virus detection. Finally, we have been pursuing new work on fast flow in paper devices. We have already shown we can increase flow >100-fold relative to many devices. Our approach has been to understand the basic phenomenon and then exploit this to improve system performance and/or functionality.

What’s next in your research?

We see two major thrusts in this field going forward. First, we are trying to push the limits of how fast we can go with paper-based devices. Current devices rely on slow wetting meaning assays can take >30 minutes. We think we can reduce the assay time to <5 minutes in many cases and potentially <2 minutes in some cases by increasing flow. As a result, assay time will no longer be limited by flow rates. Second, we are pushing more and more systems into the field for both environmental and medical applications. Allowing people in the field to tackle critical problems without a centralized laboratory will benefit many people in developed and developing countries alike.

What measurement science problem are you hoping to see get solved in the next decade?

While I think we are making great strides in paper-based devices, the measurement science problem that I want to see tackled is that of the microbiome. In particular, the interaction between bacterial, viral, and fungal species and surrounding tissue (human, animal, plant) is critical to understanding and treating diseases that threaten human health and the food supply. Understanding the communication between these entities is critical and will require multiple approaches to both identify the molecules involved and quantify with this spatial and temporal resolution.

Professor Charles S. Henry will present during the symposium at Pittcon on Wednesday, March 20 at 8:30 AM in Room 126.

Chunhai Fan

“It is fantastic to see one of the Editorial Advisory Board members of ACS Sensors receive this award for his seminal work on DNA nanotechnology as applied to sensing. He has been at the very forefront of this field since its inception,” said Justin Gooding, Editor-in-Chief, ACS Sensors.

Chunhai Fan is a University Chair Professor at Shanghai Jiao Tong University in Shanghai, China. He also serves as an Associate Editor of ACS Applied Materials & Interfaces. Here’s what he had to say about the field and his own research:

What do you consider to be the most important advancement in measurement science in the past five years?

There have been a lot of exciting advances in measurement science during the past several years. What I’m familiar with is the advances in live-cell imaging. Clearly, super-resolution cell imaging is the most important thing in the field.

What advances has your lab made in the past five years?

We developed framework nucleic acids (FNAs) that are artificial nucleic acids nanostructures with superior organization abilities. We demonstrated the use of FNAs for various diagnostic and therapeutic applications in living cells and in vivo.

What’s next in your research?

We aim to develop new FNA-based tools for studying intracellular events and for rewiring signal pathways in living cells.

What measurement science problem are you hoping to see get solved in the next decade?

Interfacing (seamlessly) artificial FNA nanostructures with living cells.

Professor Chunhai Fan will present during the symposium at Pittcon on Wednesday, March 20 at 9:45 AM in Room 126.

Ester Segal

“Ester’s work on photonics crystal sensing in general and microbial detection, in particular, is exceedingly important in the race against antimicrobial resistance,” stated Jonathan Sweedler, Editor-in-Chief, Analytical Chemistry.

Ester H. Segal is an Associate Professor of Biotechnology and Food Engineering at the Technion – Israel Institute of Technology. Check back soon to see her responses.

Associate Professor Ester Segal will present during the symposium at Pittcon on Wednesday, March 20 at 11:10 AM in Room 126.

Congratulations to the winners of the 2019 Advances in Measurement Science Lectureship Award!