Molecular simulation as an aid to experimentalists.
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.
van Gunsteren
Wilfred F
WF
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, CH-8093 Zurich, Switzerland. wfvgn@igc.phys.chem.ethz.ch
Dolenc
Jozica
J
Mark
Alan E
AE
D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D015203:Reproducibility of Results
D011506:Proteins