Ontology highlight
ABSTRACT:
SUBMITTER: Bhati AP
PROVIDER: S-EPMC6095638 | biostudies-literature | 2018 Jun
REPOSITORIES: biostudies-literature
Bhati Agastya P AP Wan Shunzhou S Hu Yuan Y Sherborne Brad B Coveney Peter V PV
Journal of chemical theory and computation 20180502 6
Alchemical free energy methods have gained much importance recently from several reports of improved ligand-protein binding affinity predictions based on their implementation using molecular dynamics simulations. A large number of variants of such methods implementing different accelerated sampling techniques and free energy estimators are available, each claimed to be better than the others in its own way. However, the key features of reproducibility and quantification of associated uncertainti ...[more]