most citedPrecise binding free energy calculations for multiple molecules using an optimal measurement network of pairwise differences

1 citations · 1 across the 1 of their papers we have counts for

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2 papers

cond-mat.stat-mech2021★ 1 cited

Precise binding free energy calculations for multiple molecules using an optimal measurement network of pairwise differences

Pengfei Li, Zhijie Li, Yu Wang +4

Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of me…

q-bio.BM2020

Best Practices for Alchemical Free Energy Calculations

Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11

Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…