Your browser doesn't support javascript.
loading
Ensemble-Based Approaches Ensure Reliability and Reproducibility.
Wan, Shunzhou; Bhati, Agastya P; Wade, Alexander D; Coveney, Peter V.
Affiliation
  • Wan S; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
  • Bhati AP; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
  • Wade AD; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
  • Coveney PV; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U. K.
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?
Subject(s)
Fulltext
Print
XML
PubMed Links
Search on Google

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
Fulltext
Print
XML
PubMed Links
Search on Google

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