Ensemble-Based Approaches Ensure Reliability and Reproducibility.
J Chem Inf Model
; 63(22): 6959-6963, 2023 Nov 27.
Article
in En
| MEDLINE
| ID: mdl-37965695
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?
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Molecular Dynamics Simulation
Language:
En
Journal:
J Chem Inf Model
Journal subject:
INFORMATICA MEDICA
/
QUIMICA
Year:
2023
Type:
Article