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Theoretical and Computational Chemistry

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Relative Binding Free Energy Calculations

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3 results in Keywords: Relative Binding Free Energy Calculations

Theoretical and Computational Chemistry

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Si Zhang, David Hahn, Michael R. Shirts, Vincent Voelz

Version 1 posted 26 May 2021

432

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Theoretical and Computational Chemistry

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

Yunhui Ge, David F. Hahn, David Mobley

Version 2 posted 16 February 2021

879

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Theoretical and Computational Chemistry

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Alice Brankin, Philip Fowler

Version 1 posted 15 December 2021

204

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