Discover the Most-Read Applied Chemistry Articles of May 2017

What were chemists reading in May of 2017? To find out, we’ve compiled lists of the five most-read chemistry articles that appeared in each applied chemistry ACS Publications journal in May 2017, including research, reviews, perspectives and editorial pieces. These lists were not chosen by the journals’ editors. The lists also don’t take other factors, such as citations, into account. This article should not be taken as a “best of” compilation, but rather as an interesting perspective on where the chemistry community allocated their attention recently. Don’t see your favorite paper on the list? Include it in the comments below.

Read More Great May 2017 Chemistry Research:

Analytical Chemistry | Biological Chemistry | Materials Science & Engineering | Multidisciplinary Chemistry | Organic/Inorganic Chemistry | Physical Chemistry

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ACS Applied Materials & Interfaces

Three-Dimensional Arylene Diimide Frameworks for Highly Stable Lithium Ion Batteries
Open access through ACS Editors’ Choice
ACS Appl. Mater. Interfaces, 2017, 9 (18), pp 15631–15637
DOI: 10.1021/acsami.7b02336

Al-Coated Conductive Fibrous Filter with Low Pressure Drop for Efficient Electrostatic Capture of Ultrafine Particulate Pollutants
Open access through ACS Editors’ Choice
ACS Appl. Mater. Interfaces, 2017, 9 (19), pp 16495–16504
DOI: 10.1021/acsami.7b03047

One-Step Conversion from Core–Shell Metal–Organic Framework Materials to Cobalt and Nitrogen Codoped Carbon Nanopolyhedra with Hierarchically Porous Structure for Highly Efficient Oxygen Reduction
ACS Appl. Mater. Interfaces, 2017, 9 (19), pp 16109–16116
DOI: 10.1021/acsami.7b00736

General Strategy for the Synthesis of Transition-Metal Phosphide/N-Doped Carbon Frameworks for Hydrogen and Oxygen Evolution
ACS Appl. Mater. Interfaces, 2017, 9 (19), pp 16187–16193
DOI: 10.1021/acsami.7b02069

Hierarchical NiCo2S4@NiFe LDH Heterostructures Supported on Nickel Foam for Enhanced Overall-Water-Splitting Activity
ACS Appl. Mater. Interfaces, 2017, 9 (18), pp 15364–15372
DOI: 10.1021/acsami.7b00019

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ACS Biomaterials Science & Engineering

3D Printing of a Double Network Hydrogel with a Compression Strength and Elastic Modulus Greater than those of Cartilage
ACS Biomater. Sci. Eng., 2017, 3 (5), pp 863–869
DOI: 10.1021/acsbiomaterials.7b00094

Editorial: Special Issue on Designer Protein Biomaterials
ACS Biomater. Sci. Eng., 2017, 3 (5), pp 658–660
DOI: 10.1021/acsbiomaterials.7b00256

Collagen and Elastin Biomaterials for the Fabrication of Engineered Living Tissues
ACS Biomater. Sci. Eng., 2017, 3 (5), pp 694–711
DOI: 10.1021/acsbiomaterials.6b00250

Scalable Production of Genetically Engineered Nanofibrous Macroscopic Materials via Filtration
ACS Biomater. Sci. Eng., 2017, 3 (5), pp 733–741
DOI: 10.1021/acsbiomaterials.6b00437

Facile Preparation of Delivery Platform of Water-Soluble Low-Molecular-Weight Drugs Based on Polyion Complex Vesicle (PICsome) Encapsulating Mesoporous Silica Nanoparticle
Open access through ACS AuthorChoice
ACS Biomater. Sci. Eng., 2017, 3 (5), pp 807–815
DOI: 10.1021/acsbiomaterials.6b00562

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ACS Combinatorial Science

One-Pot Synthesis of Densely Substituted Pyrazolo[3,4-b]-4,7-dihydropyridines
ACS Comb. Sci., 2017, 19 (5), pp 279–285
DOI: 10.1021/acscombsci.6b00156

Technical Advances in Medicinal Chemistry
ACS Comb. Sci., 2017, 19 (5), pp 277–278
DOI: 10.1021/acscombsci.7b00053

Combinatorial Library Screening with Liposomes for Discovery of Membrane Active Peptides
ACS Comb. Sci., 2017, 19 (5), pp 299–307
DOI: 10.1021/acscombsci.6b00182

Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction
Open access through ACS AuthorChoice
ACS Comb. Sci., 2017, 19 (5), pp 343–350
DOI: 10.1021/acscombsci.7b00033

A One-Pot Multicomponent 1,3-Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Dihydrothiophenone-Engrafted Dispiro Hybrid Heterocycles
ACS Comb. Sci., 2017, 19 (5), pp 308–314
DOI: 10.1021/acscombsci.6b00186

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ACS Energy Letters

Beyond Colloidal Cesium Lead Halide Perovskite Nanocrystals: Analogous Metal Halides and Doping
Open access through ACS Editors’ Choice
ACS Energy Lett., 2017, 2 (5), pp 1089–1098
DOI: 10.1021/acsenergylett.7b00191

Recombination in Perovskite Solar Cells: Significance of Grain Boundaries, Interface Traps, and Defect Ions
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1214–1222
DOI: 10.1021/acsenergylett.7b00236

Semiconductor Nanostructures for Energy Conversion
ACS Energy Lett., 2017, 2 (5), pp 1128–1129
DOI: 10.1021/acsenergylett.7b00329

B-Site Metal Cation Exchange in Halide Perovskites
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1190–1196
DOI: 10.1021/acsenergylett.7b00290

Doping Mn2+ in Lead Halide Perovskite Nanocrystals: Successes and Challenges
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1014–1021
DOI: 10.1021/acsenergylett.7b00177

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ACS Infectious Diseases

ACS Infectious Diseases Special Issue Focused on Drug Discovery for Global Health
ACS Infect. Dis., 2017, 3 (5), pp 329–329
DOI: 10.1021/acsinfecdis.7b00050

Biomimetic Bacterial Identification Platform Based on Thermal Wave Transport Analysis (TWTA) through Surface-Imprinted Polymers
Open access through ACS AuthorChoice
ACS Infect. Dis., 2017, 3 (5), pp 388–397
DOI: 10.1021/acsinfecdis.7b00037

A Screen for Protein–Protein Interactions in Live Mycobacteria Reveals a Functional Link between the Virulence-Associated Lipid Transporter LprG and the Mycolyltransferase Antigen 85A
ACS Infect. Dis., 2017, 3 (5), pp 336–348
DOI: 10.1021/acsinfecdis.6b00179

N6′, N6′′′, and O4′ Modifications to Neomycin Affect Ribosomal Selectivity without Compromising Antibacterial Activity
ACS Infect. Dis., 2017, 3 (5), pp 368–377
DOI: 10.1021/acsinfecdis.6b00214

Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives
ACS Infect. Dis., 2017, 3 (5), pp 378–387
DOI: 10.1021/acsinfecdis.7b00003

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ACS Medicinal Chemistry Letters

INCB24360 (Epacadostat), a Highly Potent and Selective Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitor for Immuno-oncology
Open access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2017, 8 (5), pp 486–491
DOI: 10.1021/acsmedchemlett.6b00391

Biocatalysis in the Pharmaceutical Industry: The Need for Speed
ACS Med. Chem. Lett., 2017, 8 (5), pp 476–480
DOI: 10.1021/acsmedchemlett.7b00114

Toward Resolving the Resveratrol Conundrum: Synthesis and in Vivo Pharmacokinetic Evaluation of BCP–Resveratrol
ACS Med. Chem. Lett., 2017, 8 (5), pp 516–520
DOI: 10.1021/acsmedchemlett.7b00018

Discovery of Fevipiprant (NVP-QAW039), a Potent and Selective DP2 Receptor Antagonist for Treatment of Asthma
ACS Med. Chem. Lett., 2017, 8 (5), pp 582–586
DOI: 10.1021/acsmedchemlett.7b00157

Development of Highly Affine and Selective Fluorinated Cannabinoid Type 2 Receptor Ligands
ACS Med. Chem. Lett., 2017, 8 (5), pp 566–571
DOI: 10.1021/acsmedchemlett.7b00129

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ACS Sensors

Highly Efficient Multiple-Anchored Fluorescent Probe for the Detection of Aniline Vapor Based on Synergistic Effect: Chemical Reaction and PET
ACS Sens., 2017, 2 (5), pp 687–694
DOI: 10.1021/acssensors.7b00143

Ultrasensitive Detection of Cancer Prognostic miRNA Biomarkers Based on Surface Plasmon Enhanced Light Scattering
ACS Sens., 2017, 2 (5), pp 635–640
DOI: 10.1021/acssensors.6b00776

Laser-Scribed Graphene Electrodes for Aptamer-Based Biosensing
ACS Sens., 2017, 2 (5), pp 616–620
DOI: 10.1021/acssensors.7b00066

Periodically Patterned Au-TiO2 Heterostructures for Photoelectrochemical Sensor
ACS Sens., 2017, 2 (5), pp 621–625
DOI: 10.1021/acssensors.7b00251

Nanoantenna-Enhanced Infrared Spectroscopic Chemical Imaging
ACS Sens., 2017, 2 (5), pp 655–662
DOI: 10.1021/acssensors.7b00063

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ACS Sustainable Chemistry & Engineering

Advances in Catalysis for Sustainable Development Special Issue
ACS Sustainable Chem. Eng., 2017, 5 (5), pp 3597–3597
DOI: 10.1021/acssuschemeng.7b01129

Hydroxylation of Benzene via C–H Activation Using Bimetallic CuAg@g-C3N4
Open access through ACS AuthorChoice
ACS Sustainable Chem. Eng., 2017, 5 (5), pp 3637–3640
DOI: 10.1021/acssuschemeng.7b00772

Biomass-Derived Butadiene by Dehydra-Decyclization of Tetrahydrofuran
ACS Sustainable Chem. Eng., 2017, 5 (5), pp 3732–3736
DOI: 10.1021/acssuschemeng.7b00745

Fabrication of Hierarchical Porous Metal–Organic Framework Electrode for Aqueous Asymmetric Supercapacitor
ACS Sustainable Chem. Eng., 2017, 5 (5), pp 4144–4153
DOI: 10.1021/acssuschemeng.7b00112

Catalysis in Cyclodextrin-Based Unconventional Reaction Media: Recent Developments and Future Opportunities
ACS Sustainable Chem. Eng., 2017, 5 (5), pp 3598–3606
DOI: 10.1021/acssuschemeng.6b02886

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ACS Synthetic Biology

Application of an Acyl-CoA Ligase from Streptomyces aizunensis for Lactam Biosynthesis
Open access through ACS Editors’ Choice
ACS Synth. Biol., 2017, 6 (5), pp 884–890
DOI: 10.1021/acssynbio.6b00372

Meeting Report for Synthetic Biology for Natural Products 2017: The Interface of (Meta)Genomics, Machine Learning, and Natural Product Discovery
ACS Synth. Biol., 2017, 6 (5), pp 737–743
DOI: 10.1021/acssynbio.7b00132

Programmable DNA-Guided Artificial Restriction Enzymes
ACS Synth. Biol., 2017, 6 (5), pp 752–757
DOI: 10.1021/acssynbio.6b00324

Refactoring the Embden–Meyerhof–Parnas Pathway as a Whole of Portable GlucoBricks for Implantation of Glycolytic Modules in Gram-Negative Bacteria
Open access through ACS AuthorChoice
ACS Synth. Biol., 2017, 6 (5), pp 793–805
DOI: 10.1021/acssynbio.6b00230

Efficient Genome Editing of a Facultative Thermophile Using Mesophilic spCas9
Open access through ACS AuthorChoice
ACS Synth. Biol., 2017, 6 (5), pp 849–861
DOI: 10.1021/acssynbio.6b00339

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Analytical Chemistry

Toehold Mediated One-Step Conformation-Switchable “Signal-On” Electrochemical DNA Sensing Enhanced with Homogeneous Enzymatic Amplification
Anal. Chem., 2017, 89 (10), pp 5349–5356
DOI: 10.1021/acs.analchem.6b05171

Observation of the Generation of ONOO– in Mitochondria under Various Stimuli with a Sensitive Fluorescence Probe
Anal. Chem., 2017, 89 (10), pp 5519–5525
DOI: 10.1021/acs.analchem.7b00503

Double-Enzymes-Mediated Bioluminescent Sensor for Quantitative and Ultrasensitive Point-of-Care Testing
Anal. Chem., 2017, 89 (10), pp 5422–5427
DOI: 10.1021/acs.analchem.7b00239

Applying Carbon Dots-Metal Ions Ensembles as a Multichannel Fluorescent Sensor Array: Detection and Discrimination of Phosphate Anions
Anal. Chem., 2017, 89 (10), pp 5542–5548
DOI: 10.1021/acs.analchem.7b00602

A Fluorescent Probe for Hydrogen Peroxide in Vivo Based on the Modulation of Intramolecular Charge Transfer
Anal. Chem., 2017, 89 (10), pp 5278–5284
DOI: 10.1021/acs.analchem.6b04810

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Chemical Research in Toxicology

Diphenyl Diselenide Protects against Methylmercury-Induced Toxicity in Saccharomyces cerevisiae via the Yap1 Transcription Factor
Open access through ACS Editors’ Choice
Chem. Res. Toxicol., 2017, 30 (5), pp 1134–1144
DOI: 10.1021/acs.chemrestox.6b00449

Modeling Exposure in the Tox21 in Vitro Bioassays
Open access through ACS Editors’ Choice
Chem. Res. Toxicol., 2017, 30 (5), pp 1197–1208
DOI: 10.1021/acs.chemrestox.7b00023

Evaluating the Role of Multidrug Resistance Protein 3 (MDR3) Inhibition in Predicting Drug-Induced Liver Injury Using 125 Pharmaceuticals
Chem. Res. Toxicol., 2017, 30 (5), pp 1219–1229
DOI: 10.1021/acs.chemrestox.7b00048

Why Prodrugs and Propesticides Succeed
Chem. Res. Toxicol., 2017, 30 (5), pp 1117–1126
DOI: 10.1021/acs.chemrestox.7b00030

The Glutathione Conundrum: Stoichiometric Disconnect between Its Formation and Oxidative Stress
Chem. Res. Toxicol., 2017, 30 (5), pp 1113–1116
DOI: 10.1021/acs.chemrestox.7b00018

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Crystal Growth & Design

Beyond Equilibrium: Metal–Organic Frameworks for Molecular Sieving and Kinetic Gas Separation
Published as part of a Crystal Growth and Design virtual special issue on Crystal Engineering of Nanoporous Materials for Gas Storage and Separation
Cryst. Growth Des., 2017, 17 (5), pp 2291–2308
DOI: 10.1021/acs.cgd.7b00287

Microporous Metal–Organic Framework with Exposed Amino Functional Group for High Acetylene Storage and Excellent C2H2/CO2 and C2H2/CH4 Separations
Published as part of a Crystal Growth and Design virtual special issue on Crystal Engineering of Nanoporous Materials for Gas Storage and Separation
Cryst. Growth Des., 2017, 17 (5), pp 2319–2322
DOI: 10.1021/acs.cgd.7b00277

In Situ Growth of Metal–Organic Framework on BiOBr 2D Material with Excellent Photocatalytic Activity for Dye Degradation
Cryst. Growth Des., 2017, 17 (5), pp 2309–2313
DOI: 10.1021/acs.cgd.6b01811

Recent Advances in Single-Crystal-to-Single-Crystal Transformation at the Discrete Molecular Level
Cryst. Growth Des., 2017, 17 (5), pp 2893–2910
DOI: 10.1021/acs.cgd.7b00154

Novel Pyrene-Based Anionic Metal–Organic Framework for Efficient Organic Dye Elimination
Cryst. Growth Des., 2017, 17 (5), pp 2453–2457
DOI: 10.1021/acs.cgd.6b01864

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Energy & Fuels

Application of Water in Hydrothermal Conditions for Upgrading Heavy Oils: A Review
Energy Fuels, 2017, 31 (5), pp 4571–4587
DOI: 10.1021/acs.energyfuels.7b00291

Effect of Reaction Temperature on the Chemical Looping Combustion of Coal with CuFe2O4 Combined Oxygen Carrier
Energy Fuels, 2017, 31 (5), pp 5233–5245
DOI: 10.1021/acs.energyfuels.6b02525

Challenges and Opportunities of Coalbed Methane Development in China
Energy Fuels, 2017, 31 (5), pp 4588–4602
DOI: 10.1021/acs.energyfuels.7b00656

Thermodynamic and Structural Characterization of Bulk Organic Matter in Chinese Silurian Shale: Experimental and Molecular Modeling Studies
Energy Fuels, 2017, 31 (5), pp 4851–4865
DOI: 10.1021/acs.energyfuels.7b00132

Biodiesel Production via Transesterification of Soybean Oil Catalyzed by Superhydrophobic Porous Poly(ionic liquid) Solid Base
Energy Fuels, 2017, 31 (5), pp 5203–5214
DOI: 10.1021/acs.energyfuels.7b00443

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Environmental Science & Technology

Open Science for Identifying “Known Unknown” Chemicals
Environ. Sci. Technol., 2017, 51 (10), pp 5357–5359
DOI: 10.1021/acs.est.7b01908

Oxidation of Substituted Catechols at the Air–Water Interface: Production of Carboxylic Acids, Quinones, and Polyphenols
Open access through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (9), pp 4951–4959
DOI: 10.1021/acs.est.7b00232

Sniffing Out Solutions
Environ. Sci. Technol., 2017, 51 (10), pp 5355–5356
DOI: 10.1021/acs.est.7b02246

Sequestering Soil Organic Carbon: A Nitrogen Dilemma
Environ. Sci. Technol., 2017, 51 (9), pp 4738–4739
DOI: 10.1021/acs.est.7b01427

Expanded Target-Chemical Analysis Reveals Extensive Mixed-Organic-Contaminant Exposure in U.S. Streams
Open access through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (9), pp 4792–4802
DOI: 10.1021/acs.est.7b00012

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Environmental Science & Technology Letters

Occurrence of Neonicotinoid Insecticides in Finished Drinking Water and Fate during Drinking Water Treatment
Open access through ACS Editors’ Choice
Environ. Sci. Technol. Lett., 2017, 4 (5), pp 168–173
DOI: 10.1021/acs.estlett.7b00081

Direct Visualization of Aggregate Morphology and Dynamics in a Model Soil Organic–Mineral System
Environ. Sci. Technol. Lett., 2017, 4 (5), pp 186–191
DOI: 10.1021/acs.estlett.7b00068

Protein Corona Analysis of Silver Nanoparticles Exposed to Fish Plasma
Environ. Sci. Technol. Lett., 2017, 4 (5), pp 174–179
DOI: 10.1021/acs.estlett.7b00074

Algal DNA Repair Kinetics Support Culture-Based Enumeration for Validation of Ultraviolet Disinfection Ballast Water Treatment Systems
Environ. Sci. Technol. Lett., 2017, 4 (5), pp 192–196
DOI: 10.1021/acs.estlett.7b00076

MEMBRO3X, a Novel Combination of a Membrane Contactor with Advanced Oxidation (O3/H2O2) for Simultaneous Micropollutant Abatement and Bromate Minimization
Environ. Sci. Technol. Lett., 2017, 4 (5), pp 180–185
DOI: 10.1021/acs.estlett.7b00061

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Industrial & Engineering Chemistry Research

Protease-Sensitive Nanomaterials for Cancer Therapeutics and Imaging
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (20), pp 5761–5777
DOI: 10.1021/acs.iecr.7b00990

Bioinspired Smart Materials for Directional Liquid Transport
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (17), pp 4887–4897
DOI: 10.1021/acs.iecr.7b00583

The Role of Water in CO2 Capture by Amine
Ind. Eng. Chem. Res., 2017, 56 (21), pp 6337–6347
DOI: 10.1021/acs.iecr.7b00715

Controllable Preparation of Nanoscale Metal–Organic Frameworks by Ionic Liquid Microemulsions
Ind. Eng. Chem. Res., 2017, 56 (20), pp 5899–5905
DOI: 10.1021/acs.iecr.7b00694

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Journal of Agricultural and Food Chemistry

Congratulations to the Best of 2016!
J. Agric. Food Chem., 2017, 65 (17), pp 3431–3431
DOI: 10.1021/acs.jafc.7b01734

Spectrophotometric Analysis of Phenolic Compounds in Grapes and Wines
J. Agric. Food Chem., 2017, 65 (20), pp 4009–4026
DOI: 10.1021/acs.jafc.7b01724

Sugar Beet Extract (Beta vulgaris L.) as a New Natural Emulsifier: Emulsion Formation
J. Agric. Food Chem., 2017, 65 (20), pp 4153–4160
DOI: 10.1021/acs.jafc.7b00441

Application of Deep Eutectic Solvents (DES) for Phenolic Compounds Extraction: Overview, Challenges, and Opportunities
J. Agric. Food Chem., 2017, 65 (18), pp 3591–3601
DOI: 10.1021/acs.jafc.7b01054

Surrogate Standards: A Cost-Effective Strategy for Identification of Phytochemicals
J. Agric. Food Chem., 2017, 65 (18), pp 3589–3590
DOI: 10.1021/acs.jafc.7b01588

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Journal of Chemical & Engineering Data

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
J. Chem. Eng. Data, 2017, 62 (5), pp 1559–1569
DOI: 10.1021/acs.jced.7b00104

Effect of Amino Functionality on the Uptake of Cationic Dye by Titanium-Based Metal Organic Frameworks
J. Chem. Eng. Data, 2017, 62 (5), pp 1615–1622
DOI: 10.1021/acs.jced.6b01012

Polylysine Functionalized Graphene Aerogel for the Enhanced Removal of Cr(VI) through Adsorption: Kinetic, Isotherm, and Thermodynamic Modeling of the Process
J. Chem. Eng. Data, 2017, 62 (5), pp 1732–1742
DOI: 10.1021/acs.jced.7b00188

Experimental Measurement and Modeling of Vapor–Liquid Equilibrium for the Ternary System Water + Acetonitrile + Ethylene Glycol
J. Chem. Eng. Data, 2017, 62 (5), pp 1725–1731
DOI: 10.1021/acs.jced.7b00178

Water Solubility at Saturation for CO2–CH4 Mixtures at 323.2 K and 9.000 MPa
J. Chem. Eng. Data, 2017, 62 (5), pp 1608–1614
DOI: 10.1021/acs.jced.6b00999

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Journal of Chemical Information and Modeling

Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action
J. Chem. Inf. Model., 2017, 57 (5), pp 1018–1028
DOI: 10.1021/acs.jcim.7b00137

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands
J. Chem. Inf. Model., 2017, 57 (5), pp 1210–1217
DOI: 10.1021/acs.jcim.6b00772

Matched Molecular Series: Measuring SAR Similarity
J. Chem. Inf. Model., 2017, 57 (5), pp 1187–1196
DOI: 10.1021/acs.jcim.6b00709

Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay
J. Chem. Inf. Model., 2017, 57 (5), pp 1101–1111
DOI: 10.1021/acs.jcim.6b00672

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
J. Chem. Inf. Model., 2017, 57 (5), pp 1197–1209
DOI: 10.1021/acs.jcim.6b00769

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Journal of Chemical Theory and Computation

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (5), pp 1989–2009
DOI: 10.1021/acs.jctc.7b00118

Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space
Open access through ACS Editors’ Choice
J. Chem. Theory Comput., 2017, 13 (5), pp 2035–2042
DOI: 10.1021/acs.jctc.7b00158

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
J. Chem. Theory Comput., 2017, 13 (5), pp 2043–2052
DOI: 10.1021/acs.jctc.7b00176

Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (5), pp 2245–2253
DOI: 10.1021/acs.jctc.6b01217

Critical Comparison of Biomembrane Force Fields: Protein–Lipid Interactions at the Membrane Interface
J. Chem. Theory Comput., 2017, 13 (5), pp 2310–2321
DOI: 10.1021/acs.jctc.7b00001

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Journal of Medicinal Chemistry

Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis
Open access through ACS Editors’ Choice
J. Med. Chem., 2017, 60 (9), pp 3580–3590
DOI: 10.1021/acs.jmedchem.7b00032

Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors
J. Med. Chem., 2017, 60 (10), pp 4386–4402
DOI: 10.1021/acs.jmedchem.7b00359

Pentafluorosulfanyl-Substituted Benzopyran Analogues As New Cyclooxygenase-2 Inhibitors with Excellent Pharmacokinetics and Efficacy in Blocking Inflammation
J. Med. Chem., 2017, 60 (10), pp 4135–4146
DOI: 10.1021/acs.jmedchem.6b01484

Discovery of a B-Cell Lymphoma 6 Protein–Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 2017, 60 (10), pp 4358–4368
DOI: 10.1021/acs.jmedchem.7b00313

7-Substituted 2-Nitro-5,6-dihydroimidazo[2,1-b][1,3]oxazines: Novel Antitubercular Agents Lead to a New Preclinical Candidate for Visceral Leishmaniasis
J. Med. Chem., 2017, 60 (10), pp 4212–4233
DOI: 10.1021/acs.jmedchem.7b00034

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The Journal of Physical Chemistry A

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. A, 2017, 121 (19), pp 3627–3628
DOI: 10.1021/acs.jpca.7b04302

Dispersion Interactions in Water Clusters
J. Phys. Chem. A, 2017, 121 (19), pp 3736–3745
DOI: 10.1021/acs.jpca.6b11403

Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
J. Phys. Chem. A, 2017, 121 (20), pp 3929–3942
DOI: 10.1021/acs.jpca.7b00752

Controlling Excited State Single versus Double Proton Transfer for 2,2′-Bipyridyl-3,3′-diol: Solvent Effect
J. Phys. Chem. A, 2017, 121 (20), pp 4002–4008
DOI: 10.1021/acs.jpca.7b01404

Multiphase Photochemistry of Pyruvic Acid under Atmospheric Conditions
J. Phys. Chem. A, 2017, 121 (18), pp 3327–3339
DOI: 10.1021/acs.jpca.7b01107

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The Journal of Physical Chemistry B

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. B, 2017, 121 (19), pp 4947–4948
DOI: 10.1021/acs.jpcb.7b04301

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data
Open access through ACS AuthorChoice
J. Phys. Chem. B, 2017, 121 (20), pp 5228–5237
DOI: 10.1021/acs.jpcb.7b02914

Deficiencies in Molecular Dynamics Simulation-Based Prediction of Protein–DNA Binding Free Energy Landscapes
J. Phys. Chem. B, 2017, 121 (20), pp 5151–5161
DOI: 10.1021/acs.jpcb.6b12450

Hydrophobic Nanoparticles Modify the Thermal Release Behavior of Liposomes
J. Phys. Chem. B, 2017, 121 (19), pp 5040–5047
DOI: 10.1021/acs.jpcb.7b01702

Theory and Electrochemistry of Cytochrome c
J. Phys. Chem. B, 2017, 121 (19), pp 4958–4967
DOI: 10.1021/acs.jpcb.7b00917

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The Journal of Physical Chemistry C

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. C, 2017, 121 (19), pp 10265–10266
DOI: 10.1021/acs.jpcc.7b04300

Ethene to Graphene: Surface Catalyzed Chemical Pathways, Intermediates, and Assembly
Open access through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (17), pp 9413–9423
DOI: 10.1021/acs.jpcc.7b01999

Copper Cluster Size Effect in Methanol Synthesis from CO2
J. Phys. Chem. C, 2017, 121 (19), pp 10406–10412
DOI: 10.1021/acs.jpcc.7b01835

Modeling Singlet Fission in Rylene and Diketopyrrolopyrrole Derivatives: The Role of the Charge Transfer State in Superexchange and Excimer Formation
J. Phys. Chem. C, 2017, 121 (19), pp 10345–10350
DOI: 10.1021/acs.jpcc.7b02697

V-Shaped Hole-Transporting TPD Dimers Containing Tröger’s Base Core
J. Phys. Chem. C, 2017, 121 (19), pp 10267–10274
DOI: 10.1021/acs.jpcc.6b11880

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The Journal of Physical Chemistry Letters

Plasmon-Coupled Resonance Energy Transfer
J. Phys. Chem. Lett., 2017, 8 (10), pp 2357–2367
DOI: 10.1021/acs.jpclett.7b00526

Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects
J. Phys. Chem. Lett., 2017, 8 (10), pp 2247–2252
DOI: 10.1021/acs.jpclett.7b00328

Size- and Wavelength-Dependent Two-Photon Absorption Cross-Section of CsPbBr3 Perovskite Quantum Dots
J. Phys. Chem. Lett., 2017, 8 (10), pp 2316–2321
DOI: 10.1021/acs.jpclett.7b00613

Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts
J. Phys. Chem. Lett., 2017, 8 (10), pp 2243–2246
DOI: 10.1021/acs.jpclett.7b01018

Chemisorbed and Physisorbed Water at the TiO2/Water Interface
J. Phys. Chem. Lett., 2017, 8 (10), pp 2195–2199
DOI: 10.1021/acs.jpclett.7b00564

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Journal of Proteome Research

High-Throughput Analysis of Intact Human Proteins Using UVPD and HCD on an Orbitrap Mass Spectrometer
J. Proteome Res., 2017, 16 (5), pp 2072–2079
DOI: 10.1021/acs.jproteome.7b00043

Investigating Acquisition Performance on the Orbitrap Fusion When Using Tandem MS/MS/MS Scanning with Isobaric Tags
J. Proteome Res., 2017, 16 (5), pp 1839–1846
DOI: 10.1021/acs.jproteome.7b00091

Evaluating the Characteristics of Reporter Ion Signal Acquired in the Orbitrap Analyzer for Isobaric Mass Tag Proteome Quantification Experiments
J. Proteome Res., 2017, 16 (5), pp 1831–1838
DOI: 10.1021/acs.jproteome.7b00092

Intra- and Interskeletal Proteome Variations in Fresh and Buried Bones
J. Proteome Res., 2017, 16 (5), pp 2016–2029
DOI: 10.1021/acs.jproteome.6b01070

The Hybrid Search: A Mass Spectral Library Search Method for Discovery of Modifications in Proteomics
J. Proteome Res., 2017, 16 (5), pp 1924–1935
DOI: 10.1021/acs.jproteome.6b00988

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Molecular Pharmaceutics

Encapsulation of Ibuprofen in CD-MOF and Related Bioavailability Studies
Mol. Pharmaceutics, 2017, 14 (5), pp 1831–1839
DOI: 10.1021/acs.molpharmaceut.7b00168

Bioconjugate Therapeutics: Current Progress and Future Perspective
Mol. Pharmaceutics, 2017, 14 (5), pp 1321–1324
DOI: 10.1021/acs.molpharmaceut.7b00263

Lipid–Drug Conjugate for Enhancing Drug Delivery
Mol. Pharmaceutics, 2017, 14 (5), pp 1325–1338
DOI: 10.1021/acs.molpharmaceut.6b01027

Tracking Antibody Distribution with Near-Infrared Fluorescent Dyes: Impact of Dye Structure and Degree of Labeling on Plasma Clearance
Open access through ACS Editors’ Choice
Mol. Pharmaceutics, 2017, 14 (5), pp 1623–1633
DOI: 10.1021/acs.molpharmaceut.6b01091

Iron Oxide Nanoparticle Based Contrast Agents for Magnetic Resonance Imaging
Mol. Pharmaceutics, 2017, 14 (5), pp 1352–1364
DOI: 10.1021/acs.molpharmaceut.6b00839

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Organic Process Research & Development

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2017, 21 (5), pp 675–688
DOI: 10.1021/acs.oprd.7b00163

Development of a Process Route to the FAK/ALK Dual Inhibitor TEV-37440
Org. Process Res. Dev., 2017, 21 (5), pp 740–747
DOI: 10.1021/acs.oprd.7b00070

Continuous Selective Hydrogenation of Refametinib Iodo-nitroaniline Key Intermediate DIM-NA over Raney Cobalt Catalyst at kg/day Scale with Online UV–Visible Conversion Control
Org. Process Res. Dev., 2017, 21 (5), pp 705–714
DOI: 10.1021/acs.oprd.7b00039

Impurity Occurrence and Removal in Crystalline Products from Process Reactions
Org. Process Res. Dev., 2017, 21 (5), pp 689–704
DOI: 10.1021/acs.oprd.6b00403

Highly Modular Flow Cell for Electroorganic Synthesis
Org. Process Res. Dev., 2017, 21 (5), pp 771–778
DOI: 10.1021/acs.oprd.7b00123

 

 

If you have comments or questions for the author of this post, please e-mail: Axial@acs.org.