Computer simulation of protein motion

Vangunsteren, WF, Hunenberger, PH, Mark, AE, Smith, PE and Tironi, IG (1995) Computer simulation of protein motion. Computer Physics Communications, 91 1-3: 305-319. doi:10.1016/0010-4655(95)00055-K


Author Vangunsteren, WF
Hunenberger, PH
Mark, AE
Smith, PE
Tironi, IG
Title Computer simulation of protein motion
Journal name Computer Physics Communications   Check publisher's open access policy
ISSN 0010-4655
Publication date 1995-09-02
Sub-type Article (original research)
DOI 10.1016/0010-4655(95)00055-K
Volume 91
Issue 1-3
Start page 305
End page 319
Total pages 15
Language eng
Subject 1708 Hardware and Architecture
3100 Physics and Astronomy
1706 Computer Science Applications
Abstract The application of molecular dynamics computer simulation methods to study the dynamics of proteins is reviewed with an eye to its possibilities and limitations. Examples are given, mainly using nanosecond trajectories of the proteins bovine pancreatic trypsin inhibitor and lysozyme, of the different protein properties, of which the dynamics can be or cannot be sampled on a nanosecond time scale. It is concluded that the major asset of the simulation technique is that the different factors contributing to the dynamics of a particular process can be analyzed at atomic detail, as long as one has sampled the appropriate time scale.
Keyword Molecular dynamics simulation
Protein dynamics
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
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Citation counts: TR Web of Science Citation Count  Cited 31 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 36 times in Scopus Article | Citations
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