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Biological and Medicinal Chemistry

(2)

Theoretical and Computational Chemistry

(2)

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Working Paper

(3)

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Over 3 years

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Keywords

binding free energy calculations

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3 results in Keywords: binding free energy calculations

Theoretical and Computational Chemistry

Insights on Small Molecule Binding to the Hv1 Proton Channel from Free Energy Calculations with Molecular Dynamics Simulations

Victoria T. Lim, Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites, Francesco Tombola, David Mobley, Doug Tobias

Version 1 posted 06 February 2020

570

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Biological and Medicinal Chemistry

Drug Repurposing for Coronavirus (COVID-19): In Silico Screening of Known Drugs Against the SARS-CoV-2 Spike Protein Bound to Angiotensin Converting Enzyme 2 (ACE2) (6M0J)

Konstantinos Kalamatianos

Version 5 posted 20 July 2021

2,059

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Biological and Medicinal Chemistry

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 1 posted 02 July 2019

672

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