Determinants of sugar-induced influx in the mammalian fructose transporter GLUT5 by Sarah E McComas, Tom Reichenbach, Darko Mitrovic, Claudia Alleva, Marta Bonaccorsi, Lucie Delemotte, David Drew

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Computational investigation of novel synthetic analogs of C-1′β substituted remdesivir against RNA-dependent RNA-polymerase of SARS-CoV-2 by Savio Cardoza, Anirudh Singh, Souvik Sur, Mintu Singh, Kshatresh D. Dubey, Sintu Kumar Samanta, Ajay Mandal, Vibha Tandon

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An in-silico investigation of potential natural polyphenols for the targeting of COVID main protease inhibitor by Nada H. Aljarba, Md Saquib Hasnain, Mashael Mohammed Bin-Meferij, Saad Alkahtani

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Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation by Giuseppe Silvestri, Federica Arrigoni, Francesca Persico, Luca Bertini, Giuseppe Zampella, Luca De Gioia, Jacopo Vertemara

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Multispectroscopic and molecular modeling strategy to explore the interaction of cholest-5-en-7-one with human serum albumin: DFT and Hirshfeld surface analysis by Mahboob Alam

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Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations) by Rachid Hsissou, Said Abbout, Rajaa Seghiri, Malak Rehioui, Avni Berisha, Hamid Erramli, Mohammed Assouag, Ahmed Elharfi

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Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study by Iuliia V. Voroshylova, Elisabete S. C. Ferreira, M. Natália D. S. Cordeiro

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dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors by Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios

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Identification of a natural antagonist for signal transducer and activator of transcription 3 (STAT3) by computational approach by Syeda Mobeen Anjum, Katari Sudheer Kumar, Amineni Umamaheswari, Dinesh Lakhanpal, Sandeep Swargam, Khateef Riazunnisa, Thummala Chandrasekhar

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2,3-Dihydroquinazolin-4(1<i>H</i>)-one as a New Class of Anti-Leishmanial Agents: A Combined Experimental and Computational Study by Muhammad Sarfraz, Chenxi Wang, Nargis Sultana, Humna Ellahi, Muhammad Fayyaz ur Rehman, Muhammad Jameel, Shahzaib Akhter, Fariha Kanwal, Muhammad Ilyas Tariq, Song Xue

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Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2 by Irving Balbuena-Rebolledo, Itzia Irene Padilla-Martínez, Martha Cecilia Rosales-Hernández, Martiniano Bello

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A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies by Prof. Ibrahim H. Eissa, Reda G. Yousef, Dr. Hazem Elkady, Dr. Eslam B. Elkaeed, Dr. Aisha A. Alsfouk, Dr. Dalal Z. Husein, Ibrahim M. Ibrahim, Prof. Mohamed M. Radwan, Prof. Ahmed M. Metwaly

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Early stages of misfolding of PAP248-286 at two different pH values: An insight from molecular dynamics simulations by Nikhil Agrawal, Emilio Parisini

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Membrane-Bound Configuration and Lipid Perturbing Effects of Hemagglutinin Subunit 2 N-Terminus Investigated by Computer Simulations by Michal Michalski, Piotr Setny

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Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations by G. Venkatesh, P. Vennila, S Balasubramaniyan

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PyL3dMD: Python LAMMPS 3D molecular descriptors package by Pawan Panwar, Quanpeng Yang, Ashlie Martini

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Structure and Dynamics of the EGF Receptor as Revealed by Experiments and Simulations and Its Relevance to Non-Small Cell Lung Cancer by Marisa L. Martin-Fernandez, David T. Clarke, Selene K. Roberts, Laura C. Zanetti-Domingues, Francesco L. Gervasio

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Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile by K. Arulaabaranam, S. Muthu, G. Mani, A.S. Ben Geoffrey

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Rule of Lignosulfonate as a corrosion inhibitor for steel in neutral media, computational and reaction pathway by Mohamed Thabet, Medhat Mohamed El-Moselhy, Rehab E. Azooz, A.A. El-Zomrawy

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Molecular dynamic simulation, free binding energy calculation of Thiazolo-[2,3-b]quinazolinone derivatives against EGFR-TKD and their anticancer activity by Showkat Ahmad Mir, Rajesh Kumar Meher, Iswar Baitharu, Binata Nayak

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