How to Determine Accurate Conformational Ensembles by Metadynamics Metainference: A Chignolin Study Case.

ABSTRACT: The reliability and usefulness of molecular dynamics simulations of equilibrium processes rests on their statistical precision and their capability to generate conformational ensembles in agreement with available experimental knowledge. Metadynamics Metainference (M&M), coupling molecular dynamics with the enhanced sampling ability of Metadynamics and with the ability to integrate experimental information of Metainference, can in principle achieve both goals. Here we show that three different Metadynamics setups provide converged estimate of the populations of the three-states populated by a model peptide. Errors are estimated correctly by block averaging, but higher precision is obtained by performing independent replicates. One effect of Metadynamics is that of dramatically decreasing th

SUBMITTER: Paissoni C 

PROVIDER: S-EPMC8187852 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature