2020
DOI: 10.1101/2020.10.02.324442
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Implementing and assessing an alchemical method for calculating protein-protein binding free energy

Abstract: Protein-protein binding is fundamental to most biological processes. It is important to be able to use computation to accurately estimate the change in protein-protein binding free energy due to mutations in order to answer biological questions that would be experimentally challenging, laborious or time consuming. Although non-rigorous free energy methods are faster, rigorous alchemical molecular dynamics-based methods are considerably more accurate and are becoming more feasible with the advancement of comput… Show more

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