Ontology highlight
ABSTRACT:
SUBMITTER: Wan S
PROVIDER: S-EPMC8427472 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Wan Shunzhou S Tresadern Gary G Pérez-Benito Laura L van Vlijmen Herman H Coveney Peter V PV
Advanced theory and simulations 20191127 1
A systematic and statistically robust protocol is applied for the evaluation of free energy calculations with and without replica-exchange. The protocol is based on ensemble averaging to generate accurate assessments of the uncertainties in the predictions. Comparison is made between FEP+ and TIES-free energy perturbation and thermodynamic integration with enhanced sampling-the latter with and without the so-called "enhanced sampling" based on replica-exchange protocols. Standard TIES performs b ...[more]