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Binding free energy calculation

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4 results in Keywords: Binding free energy calculation

Theoretical and Computational Chemistry

Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study

Version 1 posted 21 February 2020

4,969

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13

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Biological and Medicinal Chemistry

Computational Target-Based Drug Repurposing of Elbasvir, an Antiviral Drug Predicted to Bind Multiple SARS-CoV-2 Proteins

Meenakshisundaram Balasubramaniam, Robert Shmookler Reis

Version 2 posted 08 April 2020

2,442

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2

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Biological and Medicinal Chemistry

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Version 1 posted 19 August 2021

513

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Theoretical and Computational Chemistry

Computational Design of Stapled Peptide Inhibitor against SARS-CoV-2 Receptor Binding Domain

Asha Rani Choudhury, Atanu Maity, Sayantani Chakraborty, Rajarshi Chakrabarti

Version 1 posted 30 December 2021

279

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1

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