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

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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…