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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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MMPBSA

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3 results in Keywords: MMPBSA

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

1,264

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1

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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

1,177

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Theoretical and Computational Chemistry

Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R

Cizhang Zhao, Tianhong Wang, Ray Luo

Version 2 posted 04 April 2025

223

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