Ensemble-Based Approaches Ensure Reliability and Reproducibility.

ABSTRACT: It is increasingly widely recognized that ensemble-based approaches are required to achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose of the present article is to address a frequently raised question: what is the optimal way to perform ensemble simulation to calculate quantities of interest?

SUBMITTER: Wan S 

PROVIDER: S-EPMC10685440 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature