Discover the Most-Read Applied Chemistry Articles of October 2017

What were chemists reading in October 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 October 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 October 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

Flexible and Highly Sensitive Pressure Sensor Based on Microdome-Patterned PDMS Forming with Assistance of Colloid Self-Assembly and Replica Technique for Wearable Electronics
ACS Appl. Mater. Interfaces, 2017, 9 (41), pp 35968–35976
DOI: 10.1021/acsami.7b09617

Flexible Graphene-Based Wearable Gas and Chemical Sensors
ACS Appl. Mater. Interfaces, 2017, 9 (40), pp 34544–34586
DOI: 10.1021/acsami.7b07063

Metal–Organic Framework Template Derived Porous CoSe2 Nanosheet Arrays for Energy Conversion and Storage
ACS Appl. Mater. Interfaces, 2017, 9 (41), pp 35927–35935
DOI: 10.1021/acsami.7b12403

Injectable Thermoresponsive Hydrogel Formed by Alginate-g-Poly(N-isopropylacrylamide) That Releases Doxorubicin-Encapsulated Micelles as a Smart Drug Delivery System
ACS Appl. Mater. Interfaces, 2017, 9 (41), pp 35673–35682
DOI: 10.1021/acsami.7b12849

Facile Synthesis of Hybrid Organic–Inorganic Perovskite Microcubes of Optical Quality Using Polar Antisolvents
ACS Appl. Mater. Interfaces, 2017, 9 (41), pp 35505–35510
DOI: 10.1021/acsami.7b08431

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ACS Biomaterials Science & Engineering

ZnO–DOX@ZIF-8 Core–Shell Nanoparticles for pH-Responsive Drug Delivery
ACS Biomater. Sci. Eng., 2017, 3 (10), pp 2223–2229
DOI: 10.1021/acsbiomaterials.7b00435

Supramolecular Hydrogel Inspired from DNA Structures Mimics Peroxidase Activity
ACS Biomater. Sci. Eng., 2017, 3 (10), pp 2358–2365
DOI: 10.1021/acsbiomaterials.7b00563

Femtosecond-Laser-Based 3D Printing for Tissue Engineering and Cell Biology Applications
ACS Biomater. Sci. Eng., 2017, 3 (10), pp 2198–2214
DOI: 10.1021/acsbiomaterials.7b00438

Overcoming Multidrug Resistance through the Synergistic Effects of Hierarchical pH-Sensitive, ROS-Generating Nanoreactors
ACS Biomater. Sci. Eng., 2017, 3 (10), pp 2431–2442
DOI: 10.1021/acsbiomaterials.7b00569

Biodegradable and Magnetic-Fluorescent Porous Silicon@Iron Oxide Nanocomposites for Fluorescence/Magnetic Resonance Bimodal Imaging of Tumor in Vivo
ACS Biomater. Sci. Eng., 2017, 3 (10), pp 2579–2587
DOI: 10.1021/acsbiomaterials.7b00467

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ACS Combinatorial Science

1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties
ACS Comb. Sci., 2017, 19 (10), pp 633–639
DOI: 10.1021/acscombsci.7b00044

Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)
ACS Comb. Sci., 2017, 19 (10), pp 640–645
DOI: 10.1021/acscombsci.7b00056

Oligonucleotide Hybridization Combined with Competitive Antibody Binding for the Truncation of a High-Affinity Aptamer
ACS Comb. Sci., 2017, 19 (10), pp 609–617
DOI: 10.1021/acscombsci.6b00163

High-Throughput Structural and Functional Characterization of the Thin Film Materials System Ni–Co–Al
ACS Comb. Sci., 2017, 19 (10), pp 618–624
DOI: 10.1021/acscombsci.6b00176

A Linker for the Solid-Phase Synthesis of Hydroxamic Acids and Identification of HDAC6 Inhibitors
ACS Comb. Sci., 2017, 19 (10), pp 657–669
DOI: 10.1021/acscombsci.7b00068

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ACS Energy Letters

CuCoOx/FeOOH Core–Shell Nanowires as an Efficient Bifunctional Oxygen Evolution and Reduction Catalyst
ACS Energy Lett., 2017, 2 (10), pp 2498–2505
DOI: 10.1021/acsenergylett.7b00835

The Potential of Multijunction Perovskite Solar Cells
ACS Energy Lett., 2017, 2 (10), pp 2506–2513
DOI: 10.1021/acsenergylett.7b00647

From Photosynthesis to Photovoltaics: Finding Right Structures for High Photoconversion Efficiency
ACS Energy Lett., 2017, 2 (10), pp 2516–2517
DOI: 10.1021/acsenergylett.7b00885

Sulfur Copolymer: A New Cathode Structure for Room-Temperature Sodium–Sulfur Batteries
ACS Energy Lett., 2017, 2 (10), pp 2478–2485
DOI: 10.1021/acsenergylett.7b00714

Photoluminescence Up-Conversion in CsPbBr3 Nanocrystals
ACS Energy Lett., 2017, 2 (10), pp 2514–2515
DOI: 10.1021/acsenergylett.7b00902

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ACS Infectious Diseases

Thiol-Containing Metallo-β-Lactamase Inhibitors Resensitize Resistant Gram-Negative Bacteria to Meropenem
ACS Infect. Dis., 2017, 3 (10), pp 711–717
DOI: 10.1021/acsinfecdis.7b00094

Chemical Validation of Methionyl-tRNA Synthetase as a Druggable Target in Leishmania donovani
ACS Infect. Dis., 2017, 3 (10), pp 718–727
DOI: 10.1021/acsinfecdis.7b00047

Teixobactin and Its Analogues: A New Hope in Antibiotic Discovery
ACS Infect. Dis., 2017, 3 (10), pp 688–690
DOI: 10.1021/acsinfecdis.7b00108

Surface-Enhanced Raman Spectroscopy-Based Sandwich Immunoassays for Multiplexed Detection of Zika and Dengue Viral Biomarkers
ACS Infect. Dis., 2017, 3 (10), pp 767–776
DOI: 10.1021/acsinfecdis.7b00110

The Next Wave of Influenza Drugs
ACS Infect. Dis., 2017, 3 (10), pp 691–694
DOI: 10.1021/acsinfecdis.7b00142

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ACS Medicinal Chemistry Letters

Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases
ACS Med. Chem. Lett., 2017, 8 (10), pp 1048–1053
DOI: 10.1021/acsmedchemlett.7b00258

Antibody–Drug Conjugates for the Treatment of Inflammation
ACS Med. Chem. Lett., 2017, 8 (10), pp 992–994
DOI: 10.1021/acsmedchemlett.7b00377

Anti-inflammatory Silent Agonists
ACS Med. Chem. Lett., 2017, 8 (10), pp 989–991
DOI: 10.1021/acsmedchemlett.7b00368

Artificial Macrocycles as Potent p53–MDM2 Inhibitors
ACS Med. Chem. Lett., 2017, 8 (10), pp 1025–1030
DOI: 10.1021/acsmedchemlett.7b00219

Indolinone Inhibitors of ENT1 for the Treatment of Schizophrenia
ACS Med. Chem. Lett., 2017, 8 (10), pp 995–996
DOI: 10.1021/acsmedchemlett.7b00378

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ACS Sensors

Wearable Ring-Based Sensing Platform for Detecting Chemical Threats
ACS Sens., 2017, 2 (10), pp 1531–1538
DOI: 10.1021/acssensors.7b00603

Fluorescent Sensors Based on Aggregation-Induced Emission: Recent Advances and Perspectives
ACS Sens., 2017, 2 (10), pp 1382–1399
DOI: 10.1021/acssensors.7b00551

Construction of a Nano Biosensor for Cyanide Anion Detection and Its Application in Environmental and Biological Systems
ACS Sens., 2017, 2 (10), pp 1517–1522
DOI: 10.1021/acssensors.7b00553

Ratiometric Fluorescence Sensor for the MicroRNA Determination by Catalyzed Hairpin Assembly
ACS Sens., 2017, 2 (10), pp 1430–1434
DOI: 10.1021/acssensors.7b00313

Self-Supporting, Hydrophobic, Ionic Liquid-Based Reference Electrodes Prepared by Polymerization-Induced Microphase Separation
ACS Sens., 2017, 2 (10), pp 1498–1504
DOI: 10.1021/acssensors.7b00512

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ACS Sustainable Chemistry & Engineering

Silver Nanoparticles with Surface-Bonded Oxygen for Highly Selective CO2 Reduction
ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8529–8534
DOI: 10.1021/acssuschemeng.7b02380

Computational Studies of Versatile Heterogeneous Palladium-Catalyzed Suzuki, Heck, and Sonogashira Coupling Reactions
ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8475–8490
DOI: 10.1021/acssuschemeng.7b00922

Biomass-Based Porous N-Self-Doped Carbon Framework/Polyaniline Composite with Outstanding Supercapacitance
ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8663–8674
DOI: 10.1021/acssuschemeng.7b01380

Nanocomposite of MoS2-RGO as Facile, Heterogeneous, Recyclable, and Highly Efficient Green Catalyst for One-Pot Synthesis of Indole Alkaloids
ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8551–8567
DOI: 10.1021/acssuschemeng.7b00648

Effective Formation of Oxygen Vacancies in Black TiO2 Nanostructures with Efficient Solar-Driven Water Splitting
ACS Sustainable Chem. Eng., 2017, 5 (10), pp 8982–8987
DOI: 10.1021/acssuschemeng.7b01774

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ACS Synthetic Biology

Rapid and Programmable Protein Mutagenesis Using Plasmid Recombineering
ACS Synth. Biol., 2017, 6 (10), pp 1825–1833
DOI: 10.1021/acssynbio.7b00112

Fundamental Design Principles for Transcription-Factor-Based Metabolite Biosensors
ACS Synth. Biol., 2017, 6 (10), pp 1851–1859
DOI: 10.1021/acssynbio.7b00172

An Orthogonal Multi-input Integration System to Control Gene Expression in Escherichia coli
ACS Synth. Biol., 2017, 6 (10), pp 1816–1824
DOI: 10.1021/acssynbio.7b00109

Development of a Bacterial Biosensor for Rapid Screening of Yeast p-Coumaric Acid Production
ACS Synth. Biol., 2017, 6 (10), pp 1860–1869
DOI: 10.1021/acssynbio.7b00009

A Synthetic Circuit for Mercury Bioremediation Using Self-Assembling Functional Amyloids
ACS Synth. Biol., 2017, 6 (10), pp 1841–1850
DOI: 10.1021/acssynbio.7b00137

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Analytical Chemistry

Fluorescence Resonance Energy Transfer-Based DNA Nanoprism with a Split Aptamer for Adenosine Triphosphate Sensing in Living Cells
Anal. Chem., 2017, 89 (20), pp 10941–10947
DOI: 10.1021/acs.analchem.7b02763

Development of Visible-Light Induced Photoelectrochemical Platform Based on Cyclometalated Iridium(III) Complex for Bioanalysis
Anal. Chem., 2017, 89 (20), pp 11098–11106
DOI: 10.1021/acs.analchem.7b03229

A Far-Red-Emitting Fluorescence Probe for Sensitive and Selective Detection of Peroxynitrite in Live Cells and Tissues
Anal. Chem., 2017, 89 (20), pp 10924–10931
DOI: 10.1021/acs.analchem.7b02707

Multiplexed Electrochemical Detection of MiRNAs from Sera of Glioma Patients at Different Stages via the Novel Conjugates of Conducting Magnetic Microbeads and Diblock Oligonucleotide-Modified Gold Nanoparticles
Anal. Chem., 2017, 89 (20), pp 10834–10840
DOI: 10.1021/acs.analchem.7b02342

Colorimetric Sensor Array Based on Gold Nanoparticles with Diverse Surface Charges for Microorganisms Identification
Anal. Chem., 2017, 89 (20), pp 10639–10643
DOI: 10.1021/acs.analchem.7b02594

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Chemical Research in Toxicology

A Chemoproteomic Platform To Assess Bioactivation Potential of Drugs
Chem. Res. Toxicol., 2017, 30 (10), pp 1797–1803
DOI: 10.1021/acs.chemrestox.7b00183

Effect of Subcellular Translocation of Protein Disulfide Isomerase on Tetrachlorobenzoquinone-Induced Signaling Shift from Endoplasmic Reticulum Stress to Apoptosis
Chem. Res. Toxicol., 2017, 30 (10), pp 1804–1814
DOI: 10.1021/acs.chemrestox.7b00118

“Juice Monsters”: Sub-Ohm Vaping and Toxic Volatile Aldehyde Emissions
Chem. Res. Toxicol., 2017, 30 (10), pp 1791–1793
DOI: 10.1021/acs.chemrestox.7b00212

Synthesis, Characterization, and Identification of New in Vitro Covalent DNA Adducts of Divinyl Sulfone, an Oxidative Metabolite of Sulfur Mustard
Chem. Res. Toxicol., 2017, 30 (10), pp 1874–1882
DOI: 10.1021/acs.chemrestox.7b00196

Nuclear and Mitochondrial DNA Methylation Patterns Induced by Valproic Acid in Human Hepatocytes
Chem. Res. Toxicol., 2017, 30 (10), pp 1847–1854
DOI: 10.1021/acs.chemrestox.7b00171

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Crystal Growth & Design

Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?
Cryst. Growth Des., 2017, 17 (10), pp 5349–5365
DOI: 10.1021/acs.cgd.7b00842

Multidrug Cocrystal of Anticonvulsants: Influence of Strong Intermolecular Interactions on Physiochemical Properties
Cryst. Growth Des., 2017, 17 (10), pp 5012–5016
DOI: 10.1021/acs.cgd.7b00741

Unprecedented (4,6)-Connected Net with Mixed-Valence M2IIMIII Trinuclear and M6II Hexanuclear Clusters (M = Ni, Co): Syntheses, Crystal Structures, and Magnetic Properties
Cryst. Growth Des., 2017, 17 (10), pp 5263–5268
DOI: 10.1021/acs.cgd.7b00795

Highly Water Stable Lanthanide Metal–Organic Frameworks Constructed from 2,2′-Disulfonyl-4,4′-biphenyldicarboxylic Acid: Syntheses, Structures, and Properties
Cryst. Growth Des., 2017, 17 (10), pp 5524–5532
DOI: 10.1021/acs.cgd.7b01061

Motion-Based Multiple Object Tracking of Ultrasonic-Induced Nucleation: A Case Study of l-Glutamic Acid
Cryst. Growth Des., 2017, 17 (10), pp 5007–5011
DOI: 10.1021/acs.cgd.7b00730

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Energy & Fuels

Understanding Shale Gas: Recent Progress and Remaining Challenges
Open Access Through ACS AuthorChoice.
Energy Fuels, 2017, 31 (10), pp 10300–10310
DOI: 10.1021/acs.energyfuels.7b01023

Petroleomic Characterization of Pyrolysis Bio-oils: A Review
Energy Fuels, 2017, 31 (10), pp 10283–10299
DOI: 10.1021/acs.energyfuels.7b00826

Swelling of Shales: A Multiscale Experimental Investigation
Energy Fuels, 2017, 31 (10), pp 10442–10451
DOI: 10.1021/acs.energyfuels.7b01223

Hydrophobic Effect on Gas Hydrate Formation in the Presence of Additives
Energy Fuels, 2017, 31 (10), pp 10311–10323
DOI: 10.1021/acs.energyfuels.7b01467

Impact of Gaseous Chemistry in H2–O2–N2 Combustion over Platinum at Fuel-Lean Stoichiometries and Pressures of 1.0–3.5 bar
Energy Fuels, 2017, 31 (10), pp 11448–11459
DOI: 10.1021/acs.energyfuels.7b02011

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Environmental Science & Technology

Risks of Plastic Debris: Unravelling Fact, Opinion, Perception, and Belief
Open Access Through AuthorChoice.
Environ. Sci. Technol., 2017, 51 (20), pp 11513–11519
DOI: 10.1021/acs.est.7b02219

Nanoscale Coloristic Pigments: Upper Limits on Releases from Pigmented Plastic during Environmental Aging, In Food Contact, and by Leaching
Open Access Through ACS  Editors’ Choice.
Environ. Sci. Technol., 2017, 51 (20), pp 11669–11680
DOI: 10.1021/acs.est.7b02578

Responding to the New Normal
Environ. Sci. Technol., 2017, 51 (19), pp 10925–10926
DOI: 10.1021/acs.est.7b04763

Exposure to Animal Feces and Human Health: A Systematic Review and Proposed Research Priorities
Open Access Through ACS AuthorChoice.
Environ. Sci. Technol., 2017, 51 (20), pp 11537–11552
DOI: 10.1021/acs.est.7b02811

Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
Environ. Sci. Technol., 2017, 51 (20), pp 11505–11512
DOI: 10.1021/acs.est.7b02184

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Environmental Science & Technology Letters

Uranium(V) Incorporation Mechanisms and Stability in Fe(II)/Fe(III) (oxyhydr)Oxides
Open Access Through ACS AuthorChoice.
Environ. Sci. Technol. Lett., 2017, 4 (10), pp 421–426
DOI: 10.1021/acs.estlett.7b00348

Submicrometer Particles Are in the Liquid State during Heavy Haze Episodes in the Urban Atmosphere of Beijing, China
Environ. Sci. Technol. Lett., 2017, 4 (10), pp 427–432
DOI: 10.1021/acs.estlett.7b00352

Suppression of OH Generation from the Photo-Fenton Reaction in the Presence of α-Pinene Secondary Organic Aerosol Material
Environ. Sci. Technol. Lett., 2017, 4 (10), pp 439–443
DOI: 10.1021/acs.estlett.7b00381

High N2O5 Concentrations Observed in Urban Beijing: Implications of a Large Nitrate Formation Pathway
Environ. Sci. Technol. Lett., 2017, 4 (10), pp 416–420
DOI: 10.1021/acs.estlett.7b00341

Low Energy Desalination Using Battery Electrode Deionization
Environ. Sci. Technol. Lett., 2017, 4 (10), pp 444–449
DOI: 10.1021/acs.estlett.7b00392

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Industrial & Engineering Chemistry Research

Highly Active Ni2P Catalyst Supported on Core–Shell Structured Al2O3@TiO2 and Its Performance for Benzofuran Hydrodeoxygenation
Ind. Eng. Chem. Res., 2017, 56 (42), pp 12038–12045
DOI: 10.1021/acs.iecr.7b02018

Design Strategies for Promising Organic Positive Electrodes in Lithium-Ion Batteries: Quinones and Carbon Materials
Ind. Eng. Chem. Res., 2017, 56 (42), pp 12009–12023
DOI: 10.1021/acs.iecr.7b03109

Characterization and Modeling of the Liquid Phase of Deep Eutectic Solvents Based on Fatty Acids/Alcohols and Choline Chloride
Ind. Eng. Chem. Res., 2017, 56 (42), pp 12192–12202
DOI: 10.1021/acs.iecr.7b02382

Graphene-Derived Supports for Hydroprocessing Catalysts
Ind. Eng. Chem. Res., 2017, 56 (40), pp 11359–11371
DOI: 10.1021/acs.iecr.7b02318

Oligomerization of Biomass-Derived Light Olefins to Liquid Fuel: Effect of Alkali Treatment on the HZSM-5 Catalyst
Ind. Eng. Chem. Res., 2017, 56 (42), pp 12046–12055
DOI: 10.1021/acs.iecr.7b02316

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Journal of Agricultural and Food Chemistry

Fluxapyroxad Haptens and Antibodies for Highly Sensitive Immunoanalysis of Food Samples
J. Agric. Food Chem., 2017, 65 (42), pp 9333–9341
DOI: 10.1021/acs.jafc.7b03199

Identification and Characterization of Volatile Components Causing the Characteristic Flavor of Wagyu Beef (Japanese Black Cattle)
J. Agric. Food Chem., 2017, 65 (39), pp 8691–8695
DOI: 10.1021/acs.jafc.7b02843

Influence of Fermentation Temperature, Yeast Strain, and Grape Juice on the Aroma Chemistry and Sensory Profile of Sauvignon Blanc Wines
J. Agric. Food Chem., 2017, 65 (40), pp 8902–8912
DOI: 10.1021/acs.jafc.7b03229

Antiaflatoxigenic and Antimicrobial Activities of Schiff Bases of 2-Hydroxy-4-methoxybenzaldehyde, Cinnamaldehyde, and Similar Aldehydes
J. Agric. Food Chem., 2017, 65 (40), pp 8773–8778
DOI: 10.1021/acs.jafc.7b02576

Soluble Protein and Amino Acid Content Affects the Foam Quality of Sparkling Wine
J. Agric. Food Chem., 2017, 65 (41), pp 9110–9119
DOI: 10.1021/acs.jafc.7b02675

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Journal of Chemical & Engineering Data

Solubility of Benzoin in Six Monosolvents and in Some Binary Solvent Mixtures at Various Temperatures
J. Chem. Eng. Data, 2017, 62 (10), pp 3071–3083
DOI: 10.1021/acs.jced.7b00238

Effect of Structural Variations on the Thermophysical Properties of Protic Ionic Liquids: Insights from Experimental and Computational Studies
J. Chem. Eng. Data, 2017, 62 (10), pp 2993–3003
DOI: 10.1021/acs.jced.6b00450

Physicochemical Properties of Long Chain Alkylated Imidazolium Based Chloride and Bis(trifluoromethanesulfonyl)imide Ionic Liquids
J. Chem. Eng. Data, 2017, 62 (10), pp 3084–3094
DOI: 10.1021/acs.jced.7b00242

Density, Viscosity, and Structure of Equilibrium Solvent Phases in Butyric Acid Extraction by Phosphonium Ionic Liquid
J. Chem. Eng. Data, 2017, 62 (10), pp 3025–3035
DOI: 10.1021/acs.jced.7b00039

Facile Synthesis of β-SrHPO4 with Wide Applications in the Effective Removal of Pb2+ and Methyl Blue
J. Chem. Eng. Data, 2017, 62 (10), pp 3501–3511
DOI: 10.1021/acs.jced.7b00499

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Journal of Chemical Information and Modeling

Demystifying Multitask Deep Neural Networks for Quantitative Structure–Activity Relationships
J. Chem. Inf. Model., 2017, 57 (10), pp 2490–2504
DOI: 10.1021/acs.jcim.7b00087

Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs
J. Chem. Inf. Model., 2017, 57 (10), pp 2424–2436
DOI: 10.1021/acs.jcim.7b00335

Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures
J. Chem. Inf. Model., 2017, 57 (10), pp 2437–2447
DOI: 10.1021/acs.jcim.7b00391

PhID: An Open-Access Integrated Pharmacology Interactions Database for Drugs, Targets, Diseases, Genes, Side-Effects, and Pathways
J. Chem. Inf. Model., 2017, 57 (10), pp 2395–2400
DOI: 10.1021/acs.jcim.7b00175

Exploring the Stability of Ligand Binding Modes to Proteins by Molecular Dynamics Simulations: A Cross-docking Study
J. Chem. Inf. Model., 2017, 57 (10), pp 2514–2522
DOI: 10.1021/acs.jcim.7b00412

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Journal of Chemical Theory and Computation

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
Open Access Through ACS Editors’ Choice.
J. Chem. Theory Comput., 2017, 13 (10), pp 4829–4840
DOI: 10.1021/acs.jctc.7b00735

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
J. Chem. Theory Comput., 2017, 13 (10), pp 4636–4648
DOI: 10.1021/acs.jctc.7b00777

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
J. Chem. Theory Comput., 2017, 13 (10), pp 5019–5027
DOI: 10.1021/acs.jctc.7b00687

Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme
J. Chem. Theory Comput., 2017, 13 (10), pp 5076–5088
DOI: 10.1021/acs.jctc.7b00571

Stochastic GW Calculations for Molecules
J. Chem. Theory Comput., 2017, 13 (10), pp 4997–5003
DOI: 10.1021/acs.jctc.7b00770

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Journal of Medicinal Chemistry

Design and Synthesis of Ligand Efficient Dual Inhibitors of Janus Kinase (JAK) and Histone Deacetylase (HDAC) Based on Ruxolitinib and Vorinostat
J. Med. Chem., 2017, 60 (20), pp 8336–8357
DOI: 10.1021/acs.jmedchem.7b00678

Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space
J. Med. Chem., 2017, 60 (19), pp 8160–8169
DOI: 10.1021/acs.jmedchem.7b01006

Discovery of N-(4-(2,4-Difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl)ethanesulfonamide (ABBV-075/Mivebresib), a Potent and Orally Available Bromodomain and Extraterminal Domain (BET) Family Bromodomain Inhibitor
J. Med. Chem., 2017, 60 (20), pp 8369–8384
DOI: 10.1021/acs.jmedchem.7b00746

Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements
Open Access Through ACS AuthorChoice.
J. Med. Chem., 2017, 60 (19), pp 8183–8191
DOI: 10.1021/acs.jmedchem.7b01071

In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery
J. Med. Chem., 2017, 60 (20), pp 8552–8564
DOI: 10.1021/acs.jmedchem.7b01075

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The Journal of Physical Chemistry A

Viewpoints on the 2017 American Conference on Theoretical Chemistry
J. Phys. Chem. A, 2017, 121 (41), pp 7807–7812
DOI: 10.1021/acs.jpca.7b09624

Carbon–Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2
This article is part of The Journal of Physical Chemistry virtual special issue “W. Lester S. Andrews Festschrift.”
Open Access Through ACS AuthorChoice.

J. Phys. Chem. A, 2017, 121 (42), pp 8136–8146
DOI: 10.1021/acs.jpca.7b08393

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes
J. Phys. Chem. A, 2017, 121 (42), pp 8086–8096
DOI: 10.1021/acs.jpca.7b08298

Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory
Open Access Through ACS AuthorChoice.
J. Phys. Chem. A, 2017, 121 (41), pp 7937–7946
DOI: 10.1021/acs.jpca.7b09467

H-Atom Abstraction Reactions by Ground-State Ozone from Saturated Oxygenates
J. Phys. Chem. A, 2017, 121 (42), pp 8053–8060
DOI: 10.1021/acs.jpca.7b07760

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The Journal of Physical Chemistry B

Thermodynamics of Hydration Water around an Antifreeze Protein: A Molecular Simulation Study
J. Phys. Chem. B, 2017, 121 (41), pp 9498–9507
DOI: 10.1021/acs.jpcb.7b05892

Roles of Chemical Functionality and Pore Curvature in the Design of Nanoporous Proton Conductors
J. Phys. Chem. B, 2017, 121 (40), pp 9429–9436
DOI: 10.1021/acs.jpcb.7b06366

Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: Femtosecond Fluorescence Spectroscopy
J. Phys. Chem. B, 2017, 121 (41), pp 9631–9638
DOI: 10.1021/acs.jpcb.7b05031

Nonexponential Kinetics of Loop Formation in Proteins and Peptides: A Signature of Rugged Free Energy Landscapes?
J. Phys. Chem. B, 2017, 121 (41), pp 9518–9525
DOI: 10.1021/acs.jpcb.7b07075

Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems
J. Phys. Chem. B, 2017, 121 (42), pp 9771–9784
DOI: 10.1021/acs.jpcb.7b06355

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The Journal of Physical Chemistry C

Heat-Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies
Open Access Through ACS Editors’ Choice.
J. Phys. Chem. C, 2017, 121 (42), pp 23471–23479
DOI: 10.1021/acs.jpcc.7b07772

PtRu Alloy Nanoparticles I. Physicochemical Characterizations of Structures Formed as a Function of the Type of Deposition and Their Evolutions on Annealing
Open Access Through ACS Editors’ Choice.
J. Phys. Chem. C, 2017, 121 (41), pp 23104–23119
DOI: 10.1021/acs.jpcc.7b04434

Temperature Dependent Charge Carrier Dynamics in Formamidinium Lead Iodide Perovskite
Open Access Through ACS AuthorChoice.
J. Phys. Chem. C, 2017, 121 (42), pp 23392–23397
DOI: 10.1021/acs.jpcc.7b09303

Scaling Relations for Acidity and Reactivity of Zeolites
Open Access Through ACS AuthorChoice.
J. Phys. Chem. C, 2017, 121 (42), pp 23520–23530
DOI: 10.1021/acs.jpcc.7b08176

Mesoporous TiO2/g-C3N4 Microspheres with Enhanced Visible-Light Photocatalytic Activity
J. Phys. Chem. C, 2017, 121 (40), pp 22114–22122
DOI: 10.1021/acs.jpcc.7b06493

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The Journal of Physical Chemistry Letters

Protein Hydration Dynamics: Much Ado about Nothing?
J. Phys. Chem. Lett., 2017, 8 (19), pp 4878–4882
DOI: 10.1021/acs.jpclett.7b02324

Surface Traps in Colloidal Quantum Dots: A Combined Experimental and Theoretical Perspective
Open Access Through ACS AuthorChoice.
J. Phys. Chem. Lett., 2017, 8 (20), pp 5209–5215
DOI: 10.1021/acs.jpclett.7b02193

Stability and Performance of Sulfide-, Nitride-, and Phosphide-Based Electrodes for Photocatalytic Solar Water Splitting
J. Phys. Chem. Lett., 2017, 8 (20), pp 5228–5238
DOI: 10.1021/acs.jpclett.7b00772

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles
J. Phys. Chem. Lett., 2017, 8 (20), pp 5091–5098
DOI: 10.1021/acs.jpclett.7b02364

Self-Assembly of Mesophases from Nanoparticles
J. Phys. Chem. Lett., 2017, 8 (20), pp 5053–5058
DOI: 10.1021/acs.jpclett.7b02237

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Journal of Proteome Research

Optimization and Modeling of Quadrupole Orbitrap Parameters for Sensitive Analysis toward Single-Cell Proteomics
J. Proteome Res., 2017, 16 (10), pp 3711–3721
DOI: 10.1021/acs.jproteome.7b00416

Disease Association and Druggability of WD40 Repeat Proteins
J. Proteome Res., 2017, 16 (10), pp 3766–3773
DOI: 10.1021/acs.jproteome.7b00451

Comparative Proteomic and Transcriptomic Analysis of Follistatin-Induced Skeletal Muscle Hypertrophy
J. Proteome Res., 2017, 16 (10), pp 3477–3490
DOI: 10.1021/acs.jproteome.7b00069

Identification of Siglec Ligands Using a Proximity Labeling Method
J. Proteome Res., 2017, 16 (10), pp 3929–3941
DOI: 10.1021/acs.jproteome.7b00625

Comparative Proteomics Enables Identification of Nonannotated Cold Shock Proteins in E. coli
J. Proteome Res., 2017, 16 (10), pp 3722–3731
DOI: 10.1021/acs.jproteome.7b00419

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Molecular Pharmaceutics

Crown Ethers: Novel Permeability Enhancers for Ocular Drug Delivery?
Open Access Through ACS AuthorChoice.
Mol. Pharmaceutics, 2017, 14 (10), pp 3528–3538
DOI: 10.1021/acs.molpharmaceut.7b00556

Charge Shielding Prevents Aggregation of Supercharged GFP Variants at High Protein Concentration
Mol. Pharmaceutics, 2017, 14 (10), pp 3269–3280
DOI: 10.1021/acs.molpharmaceut.7b00322

ImmunoPET Imaging of CD146 in Murine Models of Intrapulmonary Metastasis of Non-Small Cell Lung Cancer
Mol. Pharmaceutics, 2017, 14 (10), pp 3239–3247
DOI: 10.1021/acs.molpharmaceut.7b00216

Design and Solidification of Fast-Releasing Clofazimine Nanoparticles for Treatment of Cryptosporidiosis
Open Access Through ACS AuthorChoice.
Mol. Pharmaceutics, 2017, 14 (10), pp 3480–3488
DOI: 10.1021/acs.molpharmaceut.7b00521

Using Peptide Aptamer Targeted Polymers as a Model Nanomedicine for Investigating Drug Distribution in Cancer Nanotheranostics
Mol. Pharmaceutics, 2017, 14 (10), pp 3539–3549
DOI: 10.1021/acs.molpharmaceut.7b00560

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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 (10), pp 1453–1463
DOI: 10.1021/acs.oprd.7b00303

Green Chemistry Articles of Interest to The Pharmaceutical Industry
Org. Process Res. Dev., 2017, 21 (10), pp 1464–1477
DOI: 10.1021/acs.oprd.7b00292

Process Development for the Synthesis of a Selective M1 and M4 Muscarinic Acetylcholine Receptors Agonist
Org. Process Res. Dev., 2017, 21 (10), pp 1610–1615
DOI: 10.1021/acs.oprd.7b00236

Potential Safety Hazards Associated with Using Acetonitrile and a Strong Aqueous Base
Org. Process Res. Dev., 2017, 21 (10), pp 1501–1508
DOI: 10.1021/acs.oprd.7b00158

Development of a General Protocol To Prepare 2H-1,3-Benzoxazine Derivatives
Open Access Through ACS Editors’ Choice.
Org. Process Res. Dev., 2017, 21 (10), pp 1547–1556
DOI: 10.1021/acs.oprd.7b00209

 

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