Validation of Molecular Simulation: An Overview of Issues

van Gunsteren, Wilfred F., Daura, Xavier, Hansen, Niels, Mark, Alan E., Oostenbrink, Chris, Riniker, Sereina and Smith, Lorna J. (2017) Validation of Molecular Simulation: An Overview of Issues. Angewandte Chemie - International Edition, 57 4: 884-902. doi:10.1002/anie.201702945

Author van Gunsteren, Wilfred F.
Daura, Xavier
Hansen, Niels
Mark, Alan E.
Oostenbrink, Chris
Riniker, Sereina
Smith, Lorna J.
Title Validation of Molecular Simulation: An Overview of Issues
Journal name Angewandte Chemie - International Edition   Check publisher's open access policy
ISSN 1521-3773
Publication date 2017-12-27
Year available 2017
Sub-type Article (original research)
DOI 10.1002/anie.201702945
Open Access Status Not yet assessed
Volume 57
Issue 4
Start page 884
End page 902
Total pages 20
Place of publication Weinheim, Germany
Publisher Wiley-VCH Verlag
Language eng
Subject 1503 Catalysis
1600 Chemistry
Abstract Computer simulation of molecular systems enables structure-energy-function relationships of molecular processes to be described at the sub-atomic, atomic, supra-atomic, or supra-molecular level. To interpret results of such simulations appropriately, the quality of the calculated properties must be evaluated. This depends on the way the simulations are performed and on the way they are validated by comparison to values Q of experimentally observable quantities Q. One must consider 1)the accuracy of Q, 2)the accuracy of the function Q(r) used to calculate a Q-value based on a molecular configuration r of N particles, 3)the sensitivity of the function Q(r) to the configuration r, 4)the relative time scales of the simulation and experiment, 5)the degree to which the calculated and experimental properties are equivalent, and 6)the degree to which the system simulated matches the experimental conditions. Experimental data is limited in scope and generally corresponds to averages over both time and space. A critical analysis of the various factors influencing the apparent degree of (dis)agreement between simulations and experiment is presented and illustrated using examples from the literature. What can be done to enhance the validation of molecular simulation is also discussed.
Keyword Computer chemistry
Experimental data
Molecular dynamics simulation
Monte Carlo simulation
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
Version Filter Type
Citation counts: Scopus Citation Count Cited 0 times in Scopus Article
Google Scholar Search Google Scholar
Created: Sat, 06 Jan 2018, 11:18:00 EST