Classification of substances by health hazard using deep neural networks and molecular electron densities by Satnam Singh, Gina Zeh, Jessica Freiherr, Thilo Bauer, Isik Türkmen, Andreas T. Grasskamp

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A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole by Cheng Giuseppe Chen, Massimiliano Aschi, Marco D’Abramo, Andrea Amadei

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Theoretical Investigation on Non-Covalent Interactions by Alexander S. Novikov

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Correction: Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic stru... by Jörg Grunenberg, Giuseppe Licari

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The Father, Son and Cholix Toxin: The Third Member of the DT Group Mono-ADP-Ribosyltransferase Toxin Family by Miguel R. Lugo, A. Rod Merrill

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Speeding Up the Identification of Cystic Fibrosis Transmembrane Conductance Regulator-Targeted Drugs: An Approach Based on Bioinformatics Strategies and Surface Plasmon Resonance by Marco Rusnati, Davide Sala, Alessandro Orro, Antonella Bugatti, Gabriele Trombetti, Elena Cichero, Chiara Urbinati, Margherita Di Somma, Enrico Millo, Luis J. V. Galietta, Luciano Milanesi, Paola Fossa, Pasqualina D’Ursi

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Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations** by Anjali Gaur, Prof. Dr. Sundaram Balasubramanian

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Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic structure method... by Jörg Grunenberg, Giuseppe Licari

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Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis by Sunel de Kock, Prof. Dr. Jan Dillen, Prof. Dr. Catharine Esterhuysen

Subjects: “…computational chemistry…”
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Parts per Million of Propanol and Arsine as Responsible for the Poisoning of the Propylene Polymerization Reaction by Joaquín Hernández-Fernández, Rafael González-Cuello, Rodrigo Ortega-Toro

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Editorial: Computational chemogenomics: In silico tools in pharmacological research and drug discovery by Norberto Sánchez-Cruz, Norberto Sánchez-Cruz, Eli Fernandez-de Gortari, José L. Medina-Franco

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Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations by Tomislav Begušić, Jirí Vaníček

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Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening by Tatiana F. Vieira, Sérgio F. Sousa

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How we Should Think About Drug Development by César Portela

Subjects: “…Computational Chemistry; Drug Design; Drug Development; Drug Discovery; Drug Industry/trends…”
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Metal Release Mechanism and Electrochemical Properties of Li_x(Ni_1/3Mn_1/3Co_1/3)O₂ by Blake G. Hudson, Sara E. Mason

Subjects: “…computational chemistry…”
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Impact of Established and Emerging Software Tools on the Metabolite Identification Landscape by Anne Marie E. Smith, Kiril Lanevskij, Andrius Sazonovas, Jesse Harris

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Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives by Alla P. Toropova, Andrey A. Toropov, Alessandra Roncaglioni, Emilio Benfenati

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The impact of missense mutation in PIGA associated to paroxysmal nocturnal hemoglobinuria and multiple congenital anomalies-hypotonia-seizures syndrome 2: A computational study by Ashish Kumar Agrahari, Enrico Pieroni, Gianluca Gatto, Amit Kumar

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Computational assessment of MCM2 transcriptional expression and identification of the prognostic biomarker for human breast cancer by Abdus Samad, Farhana Haque, Zulkar Nain, Rahat Alam, Md Abdullah Al Noman, Mohammad Habibur Rahman Molla, Md Saddam Hossen, Md Raquibul Islam, Md Iqbal Khan, Foysal Ahammad

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Feature Selection Using a Genetic Algorithms and Fuzzy logic in Anti-Human Immunodeficiency Virus Prediction for Drug Discovery by Houda Labjar, Mohammad Al-Sarem, Mohamed Kissi

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