van Gunsteren WF Dolenc J Mark AE 2008 Computer-based molecular simulation techniques are increasingly used to interpret experimental data on biomolecular systems at an atomic level. Direct comparison between experiment and simulation is, however, seldom straightforward. The available experimental data are limited in scope and generally correspond to averages over both time and space. A critical analysis of the various factors that may influence the apparent degree of agreement between the results of simulations and experimentally measured quantities is presented and illustrated using examples from recent literature. https://sonar.ch/global/documents/71760 eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.sbi.2007.12.007 info:eu-repo/semantics/altIdentifier/pmid/18280138 Current opinion in structural biology. - 2008 Computer Simulation Models, Molecular Molecular Conformation Proteins Reproducibility of Results Molecular simulation as an aid to experimentalists. http://purl.org/coar/resource_type/c_6501