Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
10.1002/anie.199009921
Crossref journal-article
Wiley
Angewandte Chemie International Edition in English (311)
Abstract

AbstractDuring recent decades it has become feasible to simulate the dynamics of molecular systems on a computer. The method of molecular dynamics (MD) solves Newton's equations of motion for a molecular system, which results in trajectories for all atoms in the system. From these atomic trajectories a variety of properties can be calculated. The aim of computer simulations of molecular systems is to compute macroscopic behavior from microscopic interactions. The main contributions a microscopic consideration can offer are (1) the understanding and (2) interpretation of experimental results, (3) semiquantitative estimates of experimental results, and (4) the capability to interpolate or extrapolate experimental data into regions that are only difficultly accessible in the laboratory. One of the two basic problems in the field of molecular modeling and simulation is how to efficiently search the vast configuration space which is spanned by all possible molecular conformations for the global low (free) energy regions which will be populated by a molecular system in thermal equilibrium. The other basic problem is the derivation of a sufficiently accurate interaction energy function or force field for the molecular system of interest. An important part of the art of computer simulation is to choose the unavoidable assumptions, approximations and simplifications of the molecular model and computational procedure such that their contributions to the overall inaccuracy are of comparable size, without affecting significantly the property of interest. Methodology and some practical applications of computer simulation in the field of (bio)chemistry will be reviewed.

Bibliography

van Gunsteren, W. F., & Berendsen, H. J. C. (1990). Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry. Angewandte Chemie International Edition in English, 29(9), 992–1023. Portico.

Authors 2
  1. Wilfred F. van Gunsteren (first)
  2. Herman J. C. Berendsen (additional)
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Dates
Type When
Created 21 years, 7 months ago (Dec. 30, 2003, 7:09 p.m.)
Deposited 1 year, 10 months ago (Oct. 10, 2023, 9:04 a.m.)
Indexed 12 hours, 55 minutes ago (Aug. 23, 2025, 9:34 p.m.)
Issued 34 years, 11 months ago (Sept. 1, 1990)
Published 34 years, 11 months ago (Sept. 1, 1990)
Published Online 21 years, 8 months ago (Dec. 22, 2003)
Published Print 34 years, 11 months ago (Sept. 1, 1990)
Funders 0

None

@article{van_Gunsteren_1990, title={Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry}, volume={29}, ISSN={0570-0833}, url={http://dx.doi.org/10.1002/anie.199009921}, DOI={10.1002/anie.199009921}, number={9}, journal={Angewandte Chemie International Edition in English}, publisher={Wiley}, author={van Gunsteren, Wilfred F. and Berendsen, Herman J. C.}, year={1990}, month=sep, pages={992–1023} }