Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations.
Fu H, Chen H, Blazhynska M, Goulard Coderc de Lacam E, Szczepaniak F, Pavlova A, Shao X, Gumbart JC, Dehez F, Roux B, Cai W, Chipot C.
Fu H, et al. Among authors: dehez f.
Nat Protoc. 2022 Apr;17(4):1114-1141. doi: 10.1038/s41596-021-00676-1. Epub 2022 Mar 11.
Nat Protoc. 2022.
PMID: 35277695
Free PMC article.
Review.