Computational 3D Modeling-Based Identification of Inhibitors Targeting Cysteine Covalent Bond Catalysts for JAK3 and CYP3A4 Enzymes in the Treatment of Rheumatoid Arthritis by Abdelmoujoud Faris, Radwan Alnajjar, Jingjing Guo, Mohammed H. AL Mughram, Adnane Aouidate, Mufarreh Asmari, Menana Elhallaoui

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A computational exploration into the structure, antioxidant capacity, toxicity and drug-like activity of the anthocyanidin “Petunidin” by Vijisha K. Rajan, C. Ragi, K. Muraleedharan

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Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors by Juan Frau, Daniel Glossman-Mitnik

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Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential by Norma Flores-Holguín, Joan S. Salas-Leiva, Daniel Glossman-Mitnik

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Infrared Spectroscopic Analysis of Sub-Monolayer Perfluoropolyether Films Based on the —[(CF2)nO]– Monomer Unit for n = 2, 3 and 4 by Robert J. Waltman

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Parameter recovery in AC solution-phase voltammetry and a consideration of some issues arising when applied to surface-confined reactions by Morris, GP

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Hydrogen electrochemistry in room temperature ionic liquids by Meng, Y

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Exploring marine toxins: comparative analysis of chemical reactivity properties and potential for drug discovery by Norma Flores-Holguín, Joan S. Salas-Leiva, Erick J. Núñez-Vázquez, Dariel Tovar-Ramírez, Daniel Glossman-Mitnik

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Phytochemical Profiling of the Ethanolic Extract of <i>Zaleya pentandra</i> L. Jaffery and Its Biological Activities by In-Vitro Assays and In-Silico Molecular Docking by Afia Shahid, Kashif ur Rehman Khan, Huma Rao, Hanan Y. Aati, Asmaa E. Sherif, Duraiz Ahmed Khan, Abdul Basit, Muhammad Umair, Abdul Mueed, Tuba Esatbeyoglu, Sameh A. Korma

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Anti-Metatype Antibody Screening, Sandwich Immunoassay Development, and Structural Insights for β-Lactams Based on Penicillin Binding Protein by Yuchen Bai, Leina Dou, Weilin Wu, Zhimin Lu, Jiaqian Kou, Jianzhong Shen, Kai Wen, Zhanhui Wang

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GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm by José-Emilio Sánchez-Aparicio, Giuseppe Sciortino, Daniel Viladrich Herrmannsdoerfer, Pablo Orenes Chueca, Jaime Rodríguez-Guerra Pedregal, Jean-Didier Maréchal

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In silico studies of piperazine derivatives as potent anti-proliferative agents against PC-3 prostate cancer cell lines by Fabian A. Ikwu, Gideon A. Shallangwa, Paul A. Mamza, Adamu Uzairu

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Prediction of Pressure-Viscosity Coefficient of Mixtures by Shinichiro Hayashi, Kazuo Masuhara, Sobahan Mia, Shigeki Morita, Nobuyoshi Ohno

Subjects: “…computational chemistry…”
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Penisimplicins A and B: Novel Polyketide–Peptide Hybrid Alkaloids from the Fungus <i>Penicillium simplicissimum</i> JXCC5 by Qing-Yuan Wang, Yang Gao, Jian-Neng Yao, Li Zhou, He-Ping Chen, Ji-Kai Liu

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Interpretation of Single-Molecule Force Experiments on Proteins Using Normal Mode Analysis by Jacob Bauer, Gabriel Žoldák

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Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives by Albert Rimola, Stefano Ferrero, Aurèle Germain, Marta Corno, Piero Ugliengo

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Potential Energy Surfaces for Vibrational and Rotational Wave Packet Motion in Polyatomic Molecular Systems by Frédéric Cuvelier, Stephen Hervé, Roberto Marquardt, Kenneth Sagui

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Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen by Justyna Krupa, Maria Wierzejewska, Jan Lundell

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Refining the reaction mechanism of O2 towards its co-substrate in cofactor-free dioxygenases by Pedro J. Silva

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2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study by Sang Loon Tan, Edward R. T. Tiekink

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