Article

Binding Affinity Estimation From Restrained Umbrella Sampling Simulations

2021-10-28

Abstract excerpt

<h4>ABSTRACT</h4> The protein-ligand binding affinity quantifies the binding strength between a protein and its ligand. Computer modeling and simulations can be used to estimate the binding affinity or binding free energy using data- or physics-driven methods or a combination thereof. Here, we discuss a purely physics-based sampling approach based on biased molecular dynamics (MD) simulations, which in spirit is...

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Literature Corpus work: 55f53b4e-d288-598a-a254-158695435e2a
DOI: 10.1101/2021.10.28.466324

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