Modeling Biomolecules: Larger Scales, Longer Durations
| John Board Jr. | Laxmikant Kale | Klaus Schulten | Robert Skeel | Tamar Schlick
IEEE Computational Science and Engineering Journal (IEEECSE) 1994
Publication Type: Paper
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Abstract
The fast growth of molecular modeling as a research tool in biology and medicine has been tightly coupled to the advent of the supercomputer and to advances in applied and computational mathematics over the past decade. Three features characterize the progress made to date: bigger molecular systems described in atomic detail, longer simulation time scales, and more realistic representations of interatomic forces. With these improvements, molecular modeling by computer has given us many insights into the relationship between structure and function of biopolymers and drugs. Researchers now find it indispensable for structure refinement. Still, the state of the art molecular modeling leaves much room for progress.
TextRef
John A. Board Jr. and Laxmikant V. Kale and Klaus Schulten and Robert D. Skeel and and Tamar Schlick, "Modeling Biomolecules: Large Sclaes, Longer Durations", IEEE Computational Science & Engineering, vol. 1, pp. 19-30, Winter 1994.
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