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Biological and Medicinal Chemistry

(2)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

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Working Paper

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Over 3 years

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MMPBSA
molecular mechanics/Poisson–Boltzmann surface area

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2 results in Keywords: MMPBSA, molecular mechanics/Poisson–Boltzmann surface area

Biological and Medicinal Chemistry

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

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

Version 2 posted 04 March 2019

1,157

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Biological and Medicinal Chemistry

Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields

Version 3 posted 29 July 2020

1,207

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1

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