Advancements and novel approaches in modified AutoDock Vina algorithms for enhanced molecular docking by Arkadeep Sarkar, Simona Concilio, Lucia Sessa, Francesco Marrafino, Stefano Piotto

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Design and Characterization of In-One Protease-Esterase PluriZyme by Laura Fernandez-Lopez, Sergi Roda, Jose L. Gonzalez-Alfonso, Francisco J. Plou, Víctor Guallar, Manuel Ferrer

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Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne by Alberto Macario, Susana Blanco, Ibon Alkorta, Juan Carlos López

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Crystal structure, Hirshfeld surface analysis and computational study of bis(2-{[(2,6-dichlorobenzylidene)hydrazinylidene]methyl}phenolato)cobalt(II) and of the copper(II) analogue by Rohit B. Manawar, Mayank J. Mamtora, Manish K. Shah, Mukesh M. Jotani, Edward R. T. Tiekink

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Design of Molecularly Imprinted Polymers Using Supercritical Carbon Dioxide Technology by Ana I. Furtado, Vasco D. B. Bonifácio, Raquel Viveiros, Teresa Casimiro

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Marine Toxins as Pharmaceutical Treasure Troves: A Focus on Saxitoxin Derivatives from a Computational Point of View by Norma Flores-Holguín, Joan S. Salas-Leiva, Erick J. Núñez-Vázquez, Dariel Tovar-Ramírez, Daniel Glossman-Mitnik

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The Reaction of CO absorption in MEA(monoethanolamine) aqueous Solution: A Theoretical Study on the Effect of Neighboring Molecules by Sunkyung Kim

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Reaction Mechanism and Substrate Specificity of Iso-orotate Decarboxylase: A Combined Theoretical and Experimental Study by Xiang Sheng, Katharina Plasch, Stefan E. Payer, Claudia Ertl, Gerhard Hofer, Walter Keller, Simone Braeuer, Walter Goessler, Silvia M. Glueck, Silvia M. Glueck, Fahmi Himo, Kurt Faber

Subjects: “…computational chemistry…”
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Mechanistic pathways of mercury removal from the organomercurial lyase active site by Pedro J. Silva, Viviana Rodrigues

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Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study by Berta Martínez-Bachs, Albert Rimola

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Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

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Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates by Alfonso Minervino, Kevin D. Belfield

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Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies by Christoph A. Bauer, Gisbert Schneider, Andreas H. Göller

Subjects: “…Computational chemistry…”
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Structure and IR Spectroscopic Properties of HNCO Complexes with SO₂ Isolated in Solid Argon by Justyna Krupa, Maria Wierzejewska, Jan Lundell

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Laplacian score and genetic algorithm based automatic feature selection for Markov State Models in adaptive sampling based molecular dynamics by Anu George, Madhura Purnaprajna, Prashanth Athri

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Biocompatible MgFeCO₃ Layered Double Hydroxide (LDH) for Bone Regeneration—Low-Temperature Processing through Cold Sintering and Freeze-Casting by Hyoung-Jun Kim, Prescillia Lagarrigue, Jae-Min Oh, Jérémy Soulié, Fabrice Salles, Sophie Cazalbou, Christophe Drouet

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Quantum Mechanical Treatment of Variable Molecular Composition: From 'Alchemical' Changes of State Functions to Rational Compound Design by K. Y. Samuel Chang, O. Anatole von Lilienfeld

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Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity by Ítalo Antônio Fernandes, Déborah Braga Resende, Teodorico Castro Ramalho, Kamil Kuca, Elaine Fontes Ferreira da Cunha

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Quantitative Explanation of Retention Mechanisms of Hydrophobic and Hydrophilic-Interaction Liquid Chromatography-Inductive Effect of Alkyl Chain by Toshihiko Hanai

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Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach by Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone

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