Ontology highlight
ABSTRACT:
SUBMITTER: Fu H
PROVIDER: S-EPMC10082674 | biostudies-literature | 2022 Apr
REPOSITORIES: biostudies-literature
Fu Haohao H Chen Haochuan H Blazhynska Marharyta M Goulard Coderc de Lacam Emma E Szczepaniak Florence F Pavlova Anna A Shao Xueguang X Gumbart James C JC Dehez François F Roux Benoît B Cai Wensheng W Chipot Christophe C
Nature protocols 20220311 4
Designing a reliable computational methodology to calculate protein:ligand standard binding free energies is extremely challenging. The large change in configurational enthalpy and entropy that accompanies the association of ligand and protein is notoriously difficult to capture in naive brute-force simulations. Addressing this issue, the present protocol rests upon a rigorous statistical mechanical framework for the determination of protein:ligand binding affinities together with the comprehens ...[more]