Discover the Most-Read Applied Chemistry Articles of April 2017

What were chemists reading in April 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 April 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 April 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

Facile Synthesis of a MoS2 and Functionalized Graphene Heterostructure for Enhanced Lithium-Storage Performance
ACS Appl. Mater. Interfaces, 2017, 9 (15), pp 12907–12913
DOI: 10.1021/acsami.7b00248

Highly Fluorescent Polyimide Covalent Organic Nanosheets as Sensing Probes for the Detection of 2,4,6-Trinitrophenol
ACS Appl. Mater. Interfaces, 2017, 9 (15), pp 13415–13421
DOI: 10.1021/acsami.6b16423

Nitrogen-Doped Hollow Carbon Nanospheres for High-Performance Li-Ion Batteries
ACS Appl. Mater. Interfaces, 2017, 9 (16), pp 14180–14186
DOI: 10.1021/acsami.6b14840

Single-Crystal-like Perovskite for High-Performance Solar Cells Using the Effective Merged Annealing Method
ACS Appl. Mater. Interfaces, 2017, 9 (14), pp 12382–12390
DOI: 10.1021/acsami.6b16541

Recent Advancements in Flexible and Stretchable Electrodes for Electromechanical Sensors: Strategies, Materials, and Features
ACS Appl. Mater. Interfaces, 2017, 9 (14), pp 12147–12164
DOI: 10.1021/acsami.6b13800

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ACS Biomaterials Science & Engineering

Metal-Chelation-Assisted Deposition of Polydopamine on Human Hair: A Ready-to-Use Eumelanin-Based Hair Dyeing Methodology
Open access through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2017, 3 (4), pp 628–636
DOI: 10.1021/acsbiomaterials.7b00031

Bioconjugation of Gold Nanobipyramids for SERS Detection and Targeted Photothermal Therapy in Breast Cancer
Open access through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2017, 3 (4), pp 608–618
DOI: 10.1021/acsbiomaterials.7b00021

Display of DNA on Nanoparticles for Targeting Antigen Presenting Cells
ACS Biomater. Sci. Eng., 2017, 3 (4), pp 496–501
DOI: 10.1021/acsbiomaterials.7b00148

Chitosan Microgels Embedded with Catalase Nanozyme-Loaded Mesocellular Silica Foam for Glucose-Responsive Drug Delivery
ACS Biomater. Sci. Eng., 2017, 3 (4), pp 572–578
DOI: 10.1021/acsbiomaterials.6b00716

From Microfluidic Paper-Based Analytical Devices to Paper-Based Biofluidics with Integrated Continuous Perfusion
ACS Biomater. Sci. Eng., 2017, 3 (4), pp 601–607
DOI: 10.1021/acsbiomaterials.7b00084

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ACS Combinatorial Science

Application of Pictet–Spengler Reaction to Indole-Based Alkaloids Containing Tetrahydro-β-carboline Scaffold in Combinatorial Chemistry
ACS Comb. Sci., 2017, 19 (4), pp 199–228
DOI: 10.1021/acscombsci.6b00184

Analysis of Current DNA Encoded Library Screening Data Indicates Higher False Negative Rates for Numerically Larger Libraries
ACS Comb. Sci., 2017, 19 (4), pp 234–238
DOI: 10.1021/acscombsci.7b00023

Diversity-Oriented Synthesis of Coumarin-Linked Benzimidazoles via a One-Pot, Three-Step, Intramolecular Knoevenagel Cyclization
ACS Comb. Sci., 2017, 19 (4), pp 271–275
DOI: 10.1021/acscombsci.7b00004

Evaluating the Effect of Peptoid Lipophilicity on Antimicrobial Potency, Cytotoxicity, and Combinatorial Library Design
ACS Comb. Sci., 2017, 19 (4), pp 229–233
DOI: 10.1021/acscombsci.7b00007

Cellular Uptake Mechanism of Cationic Branched Polypeptides with Poly[l-Lys] Backbone
ACS Comb. Sci., 2017, 19 (4), pp 246–254
DOI: 10.1021/acscombsci.6b00133

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ACS Energy Letters

Low-Dimensional-Networked Metal Halide Perovskites: The Next Big Thing
Open access through ACS Editors’ Choice
ACS Energy Lett., 2017, 2 (4), pp 889–896
DOI: 10.1021/acsenergylett.6b00705

Lead-Free Perovskite Solar Cells
ACS Energy Lett., 2017, 2 (4), pp 904–905
DOI: 10.1021/acsenergylett.7b00246

Riding the New Wave of Perovskites
ACS Energy Lett., 2017, 2 (4), pp 922–923
DOI: 10.1021/acsenergylett.7b00256

Beyond 11% Efficient Sulfide Kesterite Cu2ZnxCd1–xSnS4 Solar Cell: Effects of Cadmium Alloying
ACS Energy Lett., 2017, 2 (4), pp 930–936
DOI: 10.1021/acsenergylett.7b00129

The Steady Rise of Kesterite Solar Cells
ACS Energy Lett., 2017, 2 (4), pp 776–779
DOI: 10.1021/acsenergylett.7b00131

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ACS Infectious Diseases

Nonwoven Polymer Nanofiber Coatings That Inhibit Quorum Sensing in Staphylococcus aureus: Toward New Nonbactericidal Approaches to Infection Control
ACS Infect. Dis., 2017, 3 (4), pp 271–280
DOI: 10.1021/acsinfecdis.6b00173

The Ecstasy and Agony of Assay Interference Compounds
ACS Infect. Dis., 2017, 3 (4), pp 259–262
DOI: 10.1021/acsinfecdis.7b00023

Aryl-alkyl-lysines: Membrane-Active Fungicides That Act against Biofilms of Candida albicans
ACS Infect. Dis., 2017, 3 (4), pp 293–301
DOI: 10.1021/acsinfecdis.6b00192

Molecular Recognition of Muramyl Dipeptide Occurs in the Leucine-rich Repeat Domain of Nod2
ACS Infect. Dis., 2017, 3 (4), pp 264–270
DOI: 10.1021/acsinfecdis.6b00154

Whole-Cell-Based Assay To Evaluate Structure Permeation Relationships for Carbapenem Passage through the Pseudomonas aeruginosa Porin OprD
ACS Infect. Dis., 2017, 3 (4), pp 310–319
DOI: 10.1021/acsinfecdis.6b00197

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ACS Medicinal Chemistry Letters

Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries
ACS Med. Chem. Lett., 2017, 8 (4), pp 461–465
DOI: 10.1021/acsmedchemlett.7b00054

The Ecstasy and Agony of Assay Interference Compounds
ACS Med. Chem. Lett., 2017, 8 (4), pp 379–382
DOI: 10.1021/acsmedchemlett.7b00056

Pyrano[2,3,4-cd]indole as a Scaffold for Selective Nonbasic 5-HT6R Ligands
ACS Med. Chem. Lett., 2017, 8 (4), pp 390–394
DOI: 10.1021/acsmedchemlett.6b00482

Discovery of Antimalarial Azetidine-2-carbonitriles That Inhibit P. falciparum Dihydroorotate Dehydrogenase
Open access through ACS AuthorChoice
ACS Med. Chem. Lett., 2017, 8 (4), pp 438–442
DOI: 10.1021/acsmedchemlett.7b00030

Discovery of [1,2,3]Triazolo[4,5-d]pyrimidine Derivatives as Novel LSD1 Inhibitors
ACS Med. Chem. Lett., 2017, 8 (4), pp 384–389
DOI: 10.1021/acsmedchemlett.6b00423

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ACS Sensors

Ingestible Sensors
Open access through ACS Editors’ Choice
ACS Sens., 2017, 2 (4), pp 468–483
DOI: 10.1021/acssensors.7b00045

Wearable Flexible and Stretchable Glove Biosensor for On-Site Detection of Organophosphorus Chemical Threats
Open access through ACS Editors’ Choice
ACS Sens., 2017, 2 (4), pp 553–561
DOI: 10.1021/acssensors.7b00051

Highly Sensitive Squaraine-Based Water-Soluble Far-Red/Near-Infrared Chromofluorogenic Thiophenol Probe
ACS Sens., 2017, 2 (4), pp 599–605
DOI: 10.1021/acssensors.7b00151

Mechanistic Challenges and Advantages of Biosensor Miniaturization into the Nanoscale
ACS Sens., 2017, 2 (4), pp 458–467
DOI: 10.1021/acssensors.7b00069

Label-Free Homogeneous Electroanalytical Platform for Pesticide Detection Based on Acetylcholinesterase-Mediated DNA Conformational Switch Integrated with Rolling Circle Amplification
ACS Sens., 2017, 2 (4), pp 562–568
DOI: 10.1021/acssensors.7b00081

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ACS Sustainable Chemistry & Engineering

Lithium-Ion Batteries with High Rate Capabilities
ACS Sustainable Chem. Eng., 2017, 5 (4), pp 2799–2816
DOI: 10.1021/acssuschemeng.7b00046

Computational Studies of Pyrolysis and Upgrading of Bio-oils: Virtual Special Issue
ACS Sustainable Chem. Eng., 2017, 5 (4), pp 2782–2782
DOI: 10.1021/acssuschemeng.7b00805

Overview of Computational Fluid Dynamics Simulation of Reactor-Scale Biomass Pyrolysis
ACS Sustainable Chem. Eng., 2017, 5 (4), pp 2783–2798
DOI: 10.1021/acssuschemeng.6b02634

Lignin as Renewable and Superior Asphalt Binder Modifier
ACS Sustainable Chem. Eng., 2017, 5 (4), pp 2817–2823
DOI: 10.1021/acssuschemeng.6b03064

Mathematical Modeling of Fast Biomass Pyrolysis and Bio-Oil Formation. Note I: Kinetic Mechanism of Biomass Pyrolysis
ACS Sustainable Chem. Eng., 2017, 5 (4), pp 2867–2881
DOI: 10.1021/acssuschemeng.6b03096

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ACS Synthetic Biology

A New Era of Genome Integration—Simply Cut and Paste!
ACS Synth. Biol., 2017, 6 (4), pp 601–609
DOI: 10.1021/acssynbio.6b00331

Engineering a Thermostable Keto Acid Decarboxylase Using Directed Evolution and Computationally Directed Protein Design
ACS Synth. Biol., 2017, 6 (4), pp 610–618
DOI: 10.1021/acssynbio.6b00240

Effect of Genomic Integration Location on Heterologous Protein Expression and Metabolic Engineering in E. coli
ACS Synth. Biol., 2017, 6 (4), pp 710–720
DOI: 10.1021/acssynbio.6b00350

In Vitro Reconstitution and Optimization of the Entire Pathway to Convert Glucose into Fatty Acid
ACS Synth. Biol., 2017, 6 (4), pp 701–709
DOI: 10.1021/acssynbio.6b00348

Introducing Our Authors
ACS Synth. Biol., 2017, 6 (4), pp 593–600
DOI: 10.1021/acssynbio.7b00107

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Analytical Chemistry

Ratiometric Visualization of NO/H2S Cross-Talk in Living Cells and Tissues Using a Nitroxyl-Responsive Two-Photon Fluorescence Probe
Anal. Chem., 2017, 89 (8), pp 4587–4594
DOI: 10.1021/acs.analchem.7b00073

Upon the Shoulders of Giants: Open-Source Hardware and Software in Analytical Chemistry
Open access through ACS AuthorChoice
Anal. Chem., 2017, 89 (8), pp 4330–4338
DOI: 10.1021/acs.analchem.7b00485

Making the Editor’s Job Easier: Let Us Know about Prior Submissions and Related Manuscripts
Anal. Chem., 2017, 89 (8), pp 4329–4329
DOI: 10.1021/acs.analchem.7b01206

Multi-Förster Resonance Energy Transfer-Based Fluorescent Probe for Spatiotemporal Matrix Metalloproteinase-2 and Caspase-3 Imaging
Anal. Chem., 2017, 89 (8), pp 4349–4354
DOI: 10.1021/acs.analchem.7b00277

Development of a Novel Lysosome-Targeted Ruthenium(II) Complex for Phosphorescence/Time-Gated Luminescence Assay of Biothiols
Anal. Chem., 2017, 89 (8), pp 4517–4524
DOI: 10.1021/acs.analchem.6b04925

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Chemical Research in Toxicology

Systems Toxicology: Real World Applications and Opportunities
Open access through ACS AuthorChoice
Chem. Res. Toxicol., 2017, 30 (4), pp 870–882
DOI: 10.1021/acs.chemrestox.7b00003

Evaluation of DILI Predictive Hypotheses in Early Drug Development
Chem. Res. Toxicol., 2017, 30 (4), pp 1017–1029
DOI: 10.1021/acs.chemrestox.7b00025

Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes
Chem. Res. Toxicol., 2017, 30 (4), pp 1046–1059
DOI: 10.1021/acs.chemrestox.6b00336

Systems Toxicology II: A Special Issue
This article is part of the Systems Toxicology II special issue.
Chem. Res. Toxicol., 2017, 30 (4), pp 869–869
DOI: 10.1021/acs.chemrestox.7b00038

Development and Validation of a Computational Model for Androgen Receptor Activity
Open access through ACS Editors’ Choice
Chem. Res. Toxicol., 2017, 30 (4), pp 946–964
DOI: 10.1021/acs.chemrestox.6b00347

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Crystal Growth & Design

Bimetallic Metal–Organic Frameworks for Gas Storage and 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 (4), pp 1450–1455
DOI: 10.1021/acs.cgd.7b00166

A Porous Zn(II)-Metal–Organic Framework Constructed from Fluorinated Ligands for Gas Adsorption
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 (4), pp 1476–1479
DOI: 10.1021/acs.cgd.7b00086

Cu(I) 3,5-Diethyl-1,2,4-Triazolate (MAF-2): From Crystal Engineering to Multifunctional Materials
Cryst. Growth Des., 2017, 17 (4), pp 1441–1449
DOI: 10.1021/acs.cgd.7b00117

Metal–Organic Frameworks from Group 4 Metals and 2,5-Dihydroxyterephthalic Acid: Reinvestigation, New Structure, and Challenges Toward Gas Storage and 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., Cryst. Growth Des., 2017, 17 (4), pp 2140–2146
DOI: 10.1021/acs.cgd.7b00092

Enhancement of Gas Sorption and Separation Performance via Ligand Functionalization within Highly Stable Zirconium-Based Metal–Organic Frameworks
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 (4), pp 2131–2139
DOI: 10.1021/acs.cgd.7b00090

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Energy & Fuels

Model-Based Formulation of Biofuel Blends by Simultaneous Product and Pathway Design
Open access through ACS Editors’ Choice
Energy Fuels, 2017, 31 (4), pp 4096–4121
DOI: 10.1021/acs.energyfuels.7b00118

Biomass Treatment Strategies for Thermochemical Conversion
Energy Fuels, 2017, 31 (4), pp 3525–3536
DOI: 10.1021/acs.energyfuels.7b00258

17th International Conference on Petroleum Phase Behavior and Fouling
This article is part of the 17th International Conference on Petroleum Phase Behavior and Fouling special issue.
Energy Fuels, 2017, 31 (4), pp 3329–3329
DOI: 10.1021/acs.energyfuels.7b00890

Fractionation of Asphaltenes in Understanding Their Role in Petroleum Emulsion Stability and Fouling
This article is part of the 17th International Conference on Petroleum Phase Behavior and Fouling special issue.
Energy Fuels, 2017, 31 (4), pp 3330–3337
DOI: 10.1021/acs.energyfuels.6b02401

Optical Measurement of Saturates, Aromatics, Resins, And Asphaltenes in Crude Oil
Energy Fuels, 2017, 31 (4), pp 3684–3697
DOI: 10.1021/acs.energyfuels.6b03274

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Environmental Science & Technology

ES&T’s Best Papers of 2016
Environ. Sci. Technol., 2017, 51 (7), pp 3595–3596
DOI: 10.1021/acs.est.7b01464

Re-evaluating the Significance of Estrone as an Environmental Estrogen
Open access through ACS Editors’ Choice
Environ. Sci. Technol., 2017, 51 (8), pp 4705–4713
DOI: 10.1021/acs.est.7b00606

3D Printing Techniques in Environmental Science and Engineering Will Bring New Innovation
Environ. Sci. Technol., 2017, 51 (7), pp 3597–3599
DOI: 10.1021/acs.est.7b00302

Rapid, Vehicle-Based Identification of Location and Magnitude of Urban Natural Gas Pipeline Leaks
Open access through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (7), pp 4091–4099
DOI: 10.1021/acs.est.6b06095

Rising Temperatures, Rising Risks: The Food-Energy-Water Nexus in the Persian Gulf
Environ. Sci. Technol., 2017, 51 (8), pp 4117–4118
DOI: 10.1021/acs.est.7b00688

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Environmental Science & Technology Letters

Sweetened Swimming Pools and Hot Tubs
Open access through ACS Editors’ Choice
Environ. Sci. Technol. Lett., 2017, 4 (4), pp 149–153
DOI: 10.1021/acs.estlett.7b00043

The Best of the Best in 2016!
Environ. Sci. Technol. Lett., 2017, 4 (4), pp 125–126
DOI: 10.1021/acs.estlett.7b00097

Release of Airborne Polychlorinated Biphenyls from New Bedford Harbor Results in Elevated Concentrations in the Surrounding Air
Open access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2017, 4 (4), pp 127–131
DOI: 10.1021/acs.estlett.7b00047

Sulfate Radical-Induced Disinfection of Pathogenic Escherichia coli O157:H7 via Iron-Activated Persulfate
Environ. Sci. Technol. Lett., 2017, 4 (4), pp 154–160
DOI: 10.1021/acs.estlett.7b00035

Control of Antibiotic-Resistant Bacteria in Activated Sludge Using Polyvalent Phages in Conjunction with a Production Host
Environ. Sci. Technol. Lett., 2017, 4 (4), pp 137–142
DOI: 10.1021/acs.estlett.7b00045

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Industrial & Engineering Chemistry Research

Graphene-Based Nanomaterials for Catalysis
Ind. Eng. Chem. Res., 2017, 56 (13), pp 3477–3502
DOI: 10.1021/acs.iecr.6b05048

Silver-Decorated Hafnium Metal–Organic Framework for Ethylene/Ethane Separation
Ind. Eng. Chem. Res., 2017, 56 (15), pp 4508–4516
DOI: 10.1021/acs.iecr.7b00517

Thermodynamic Modeling with Equations of State: Present Challenges with Established Methods
Open access through ACS AuthorChoice
Ind. Eng. Chem. Res., 2017, 56 (13), pp 3503–3515
DOI: 10.1021/acs.iecr.7b00317

Degradable Poly(lactic acid)/Metal–Organic Framework Nanocomposites Exhibiting Good Mechanical, Flame Retardant, and Dielectric Properties for the Fabrication of Disposable Electronics
Ind. Eng. Chem. Res., 2017, 56 (14), pp 3887–3894
DOI: 10.1021/acs.iecr.6b04204

Reactive Extrusion of Polylactic Acid/Cellulose Nanocrystal Films for Food Packaging Applications: Influence of Filler Type on Thermomechanical, Rheological, and Barrier Properties
Ind. Eng. Chem. Res., 2017, 56 (16), pp 4718–4735
DOI: 10.1021/acs.iecr.6b04699

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Journal of Agricultural and Food Chemistry

Rare Sugar Syrup Containing d-Allulose but Not High-Fructose Corn Syrup Maintains Glucose Tolerance and Insulin Sensitivity Partly via Hepatic Glucokinase Translocation in Wistar Rats
Open access through ACS Editors’ Choice
J. Agric. Food Chem., 2017, 65 (13), pp 2888–2894
DOI: 10.1021/acs.jafc.6b05627

Retraction of “Antioxidative and Antiinflammatory Activities of Asiatic Acid, Glycyrrhizic Acid, and Oleanolic Acid in Human Bronchial Epithelial Cells”
J. Agric. Food Chem., 2017, 65 (15), pp 3251–3251
DOI: 10.1021/acs.jafc.7b01473

Analysis of 100-Year-Old Beer Originated from the Czech Republic
J. Agric. Food Chem., 2017, 65 (16), pp 3341–3350
DOI: 10.1021/acs.jafc.6b05706

Rapidly Responsive and Highly Selective Fluorescent Probe for Bisulfite Detection in Food
J. Agric. Food Chem., 2017, 65 (13), pp 2883–2887
DOI: 10.1021/acs.jafc.7b00353

Rapid and Simultaneous Analysis of 360 Pesticides in Brown Rice, Spinach, Orange, and Potato Using Microbore GC-MS/MS
J. Agric. Food Chem., 2017, 65 (16), pp 3387–3395
DOI: 10.1021/acs.jafc.7b00576

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Journal of Chemical & Engineering Data

Measurement and Correlation for Acoustic, Transport, Refractive, and High-Temperature Volumetric Data of Substituted Benzylamines
J. Chem. Eng. Data, 2017, 62 (4), pp 1189–1197
DOI: 10.1021/acs.jced.6b00667

Measurement and Correlation of Curcumin Solubility in Supercritical Carbon Dioxide
J. Chem. Eng. Data, 2017, 62 (4), pp 1257–1263
DOI: 10.1021/acs.jced.6b00798

Synthesis and Granulation of a 5A Zeolite-Based Molecular Sieve and Adsorption Equilibrium of the Oxidative Coupling of Methane Gases
J. Chem. Eng. Data, 2017, 62 (4), pp 1550–1557
DOI: 10.1021/acs.jced.7b00061

Solubilities and Thermodynamic Properties of Carbon Dioxide in Guaiacol-Based Deep Eutectic Solvents
J. Chem. Eng. Data, 2017, 62 (4), pp 1448–1455
DOI: 10.1021/acs.jced.6b01013

Determination and Correlation of Vapor–Liquid Equilibria for the Phosphoric Acid + Water + Cyclohexane + Ethanol System
J. Chem. Eng. Data, 2017, 62 (4), pp 1161–1167
DOI: 10.1021/acs.jced.6b00293

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Journal of Chemical Information and Modeling

Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences
J. Chem. Inf. Model., 2017, 57 (4), pp 726–741
DOI: 10.1021/acs.jcim.6b00778

Protein–Ligand Scoring with Convolutional Neural Networks
J. Chem. Inf. Model., 2017, 57 (4), pp 942–957
DOI: 10.1021/acs.jcim.6b00740

Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks
J. Chem. Inf. Model., 2017, 57 (4), pp 680–699
DOI: 10.1021/acs.jcim.7b00006

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
J. Chem. Inf. Model., 2017, 57 (4), pp 846–863
DOI: 10.1021/acs.jcim.6b00678

Fragment Database FDB-17
J. Chem. Inf. Model., 2017, 57 (4), pp 700–709
DOI: 10.1021/acs.jcim.7b00020

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Journal of Chemical Theory and Computation

Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules
J. Chem. Theory Comput., 2017, 13 (4), pp 1495–1502
DOI: 10.1021/acs.jctc.7b00014

How Molecular Size Impacts RMSD Applications in Molecular Dynamics Simulations
J. Chem. Theory Comput., 2017, 13 (4), pp 1518–1524
DOI: 10.1021/acs.jctc.7b00028

Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
J. Chem. Theory Comput., 2017, 13 (4), pp 1656–1666
DOI: 10.1021/acs.jctc.6b01249

Quantifying Allosteric Communication via Both Concerted Structural Changes and Conformational Disorder with CARDS
J. Chem. Theory Comput., 2017, 13 (4), pp 1509–1517
DOI: 10.1021/acs.jctc.6b01181

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations
J. Chem. Theory Comput., 2017, 13 (4), pp 1812–1826
DOI: 10.1021/acs.jctc.6b01059

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Journal of Medicinal Chemistry

Determining Cysteines Available for Covalent Inhibition Across the Human Kinome
J. Med. Chem., 2017, 60 (7), pp 2879–2889
DOI: 10.1021/acs.jmedchem.6b01815

Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point
J. Med. Chem., 2017, 60 (8), pp 3438–3450
DOI: 10.1021/acs.jmedchem.7b00267

Design, Synthesis, and Pharmacological Characterization of N-(4-(2 (6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)yl)ethyl)phenyl)quinazolin-4-amine Derivatives: Novel Inhibitors Reversing P-Glycoprotein-Mediated Multidrug Resistance
J. Med. Chem., 2017, 60 (8), pp 3289–3302
DOI: 10.1021/acs.jmedchem.6b01787

Discovery and Pre-Clinical Characterization of Third-Generation 4-H Heteroaryldihydropyrimidine (HAP) Analogues as Hepatitis B Virus (HBV) Capsid Inhibitors
J. Med. Chem., 2017, 60 (8), pp 3352–3371
DOI: 10.1021/acs.jmedchem.7b00083

Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR
J. Med. Chem., 2017, 60 (7), pp 3002–3019
DOI: 10.1021/acs.jmedchem.6b01894

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The Journal of Physical Chemistry A

Reactivity of Ketyl and Acetyl Radicals from Direct Solar Actinic Photolysis of Aqueous Pyruvic Acid
Open access through ACS AuthorChoice
J. Phys. Chem. A, 2017, 121 (15), pp 2924–2935
DOI: 10.1021/acs.jpca.6b11916

Preface: Mark S. Gordon
Published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”.
J. Phys. Chem. A, 2017, 121 (14), pp 2715–2718
DOI: 10.1021/acs.jpca.7b00181

Students and Co-workers of Mark S. Gordon
Published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”.
J. Phys. Chem. A, 2017, 121 (14), pp 2719–2720
DOI: 10.1021/acs.jpca.7b00180

Which Density Functional Should Be Used to Describe Protonated Water Clusters?
J. Phys. Chem. A, 2017, 121 (16), pp 3117–3127
DOI: 10.1021/acs.jpca.7b00058

Excited-State Decay Paths in Tetraphenylethene Derivatives
Open access through ACS AuthorChoice
J. Phys. Chem. A, 2017, 121 (13), pp 2572–2579
DOI: 10.1021/acs.jpca.7b00197

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The Journal of Physical Chemistry B

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
J. Phys. Chem. B, 2017, 121 (16), pp 4023–4039
DOI: 10.1021/acs.jpcb.7b02320

Tribute to Klaus Schulten
J. Phys. Chem. B, 2017, 121 (15), pp 3203–3205
DOI: 10.1021/acs.jpcb.7b02140

The Primary Photochemistry of Vision Occurs at the Molecular Speed Limit
J. Phys. Chem. B, 2017, 121 (16), pp 4040–4047 DOI:10.1021/acs.jpcb.7b02329

Biography of Klaus Schulten
J. Phys. Chem. B, 2017, 121 (15), pp 3206–3206
DOI: 10.1021/acs.jpcb.7b02141

Kinetic Insights into Zn2+-Induced Amyloid β-Protein Aggregation Revealed by Stopped-Flow Fluorescence Spectroscopy
J. Phys. Chem. B, 2017, 121 (16), pp 3909–3917
DOI: 10.1021/acs.jpcb.6b12187

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The Journal of Physical Chemistry C

Retraction of “CO Activation Determines Ultrafast Dynamics of CO Oxidation Reaction on Pd Nanoparticles”
J. Phys. Chem. C, 2017, 121 (15), pp 8662–8662
DOI: 10.1021/acs.jpcc.7b03087

Reduced Graphene Oxide/Fe3O4/Polyaniline Nanostructures as Electrode Materials for an All-Solid-State Hybrid Supercapacitor
J. Phys. Chem. C, 2017, 121 (14), pp 7573–7583
DOI: 10.1021/acs.jpcc.6b10978

Triplet–Triplet Annihilation in 9,10-Diphenylanthracene Derivatives: The Role of Intersystem Crossing and Exciton Diffusion
J. Phys. Chem. C, 2017, 121 (15), pp 8515–8524
DOI: 10.1021/acs.jpcc.7b01336

Photoluminescence Mechanisms in Anatase and Rutile TiO2
J. Phys. Chem. C, 2017, 121 (16), pp 9011–9021
DOI: 10.1021/acs.jpcc.7b00321

Solution Combustion Synthesis, Characterization, and Photocatalytic Activity of CuBi2O4 and Its Nanocomposites with CuO and α-Bi2O3
J. Phys. Chem. C, 2017, 121 (15), pp 8252–8261
DOI: 10.1021/acs.jpcc.6b13093

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The Journal of Physical Chemistry Letters

Two-Dimensional Topological Insulators: Progress and Prospects
J. Phys. Chem. Lett., 2017, 8 (8), pp 1905–1919
DOI: 10.1021/acs.jpclett.7b00222

Amine-Based Passivating Materials for Enhanced Optical Properties and Performance of Organic–Inorganic Perovskites in Light-Emitting Diodes
J. Phys. Chem. Lett., 2017, 8 (8), pp 1784–1792
DOI: 10.1021/acs.jpclett.7b00372

Organic–Inorganic Copper(II)-Based Material: A Low-Toxic, Highly Stable Light Absorber for Photovoltaic Application
J. Phys. Chem. Lett., 2017, 8 (8), pp 1804–1809
DOI: 10.1021/acs.jpclett.7b00086

Direct Observation of Charge Collection at Nanometer-Scale Iodide-Rich Perovskites during Halide Exchange Reaction on CH3NH3PbBr3
J. Phys. Chem. Lett., 2017, 8 (8), pp 1724–1728
DOI: 10.1021/acs.jpclett.7b00482

Ultrafast Non-Förster Intramolecular Donor–Acceptor Excitation Energy Transfer
J. Phys. Chem. Lett., 2017, 8 (7), pp 1688–1694
DOI: 10.1021/acs.jpclett.7b00259

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Journal of Proteome Research

Global Post-Translational Modification Discovery
Open access through ACS AuthorChoice
J. Proteome Res., 2017, 16 (4), pp 1383–1390
DOI: 10.1021/acs.jproteome.6b00034

Assessment of Label-Free Quantification in Discovery Proteomics and Impact of Technological Factors and Natural Variability of Protein Abundance
Open access through ACS AuthorChoice
J. Proteome Res., 2017, 16 (4), pp 1410–1424
DOI: 10.1021/acs.jproteome.6b00645

Discovery of Novel Antimicrobial Peptides from Varanus komodoensis (Komodo Dragon) by Large-Scale Analyses and De-Novo-Assisted Sequencing Using Electron-Transfer Dissociation Mass Spectrometry
J. Proteome Res., 2017, 16 (4), pp 1470–1482
DOI: 10.1021/acs.jproteome.6b00857

MHC-I Ligand Discovery Using Targeted Database Searches of Mass Spectrometry Data: Implications for T-Cell Immunotherapies
Open access through ACS Editors’ Choice
J. Proteome Res., 2017, 16 (4), pp 1806–1816
DOI: 10.1021/acs.jproteome.6b00971

Deep-Learning-Based Drug–Target Interaction Prediction
J. Proteome Res., 2017, 16 (4), pp 1401–1409
DOI: 10.1021/acs.jproteome.6b00618

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Molecular Pharmaceutics

Biocompatible Injectable Hydrogel with Potent Wound Healing and Antibacterial Properties
Mol. Pharmaceutics, 2017, 14 (4), pp 1218–1230
DOI: 10.1021/acs.molpharmaceut.6b01104

Delivering siRNA and Chemotherapeutic Molecules Across BBB and BTB for Intracranial Glioblastoma Therapy
Mol. Pharmaceutics, 2017, 14 (4), pp 1012–1022
DOI: 10.1021/acs.molpharmaceut.6b00819

Vitamin E Succinate-Grafted-Chitosan Oligosaccharide/RGD-Conjugated TPGS Mixed Micelles Loaded with Paclitaxel for U87MG Tumor Therapy
Mol. Pharmaceutics, 2017, 14 (4), pp 1190–1203
DOI: 10.1021/acs.molpharmaceut.6b01068

Targeted Ultrasound-Triggered Phase Transition Nanodroplets for Her2-Overexpressing Breast Cancer Diagnosis and Gene Transfection
Mol. Pharmaceutics, 2017, 14 (4), pp 984–998
DOI: 10.1021/acs.molpharmaceut.6b00761

Multifunctional Nanoparticles Loading with Docetaxel and GDC0941 for Reversing Multidrug Resistance Mediated by PI3K/Akt Signal Pathway
Mol. Pharmaceutics, 2017, 14 (4), pp 1120–1132
DOI: 10.1021/acs.molpharmaceut.6b01045

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Organic Process Research & Development

Process Development and Good Manufacturing Practice Production of a Tyrosinase Inhibitor via Titanium-Mediated Coupling between Unprotected Resorcinols and Ketones
Open access through ACS Editors’ Choice
Org. Process Res. Dev., 2017, 21 (4), pp 631–640
DOI: 10.1021/acs.oprd.7b00036

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2017, 21 (4), pp 469–478
DOI: 10.1021/acs.oprd.7b00118

Development and Scale-up of a Flow Chemistry Lithiation–Borylation Route to a Key Boronic Acid Starting Material
Org. Process Res. Dev., 2017, 21 (4), pp 669–673
DOI: 10.1021/acs.oprd.7b00100

Highly Regioselective and Practical Synthesis of 5-Bromo-4-chloro-3-nitro-7-azaindole
Org. Process Res. Dev., 2017, 21 (4), pp 664–668
DOI: 10.1021/acs.oprd.7b00060

Development of Commercial-Ready Processes for Antibody Drug Conjugates
Org. Process Res. Dev., 2017, 21 (4), pp 601–610
DOI: 10.1021/acs.oprd.7b00023

 

 

 

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