✦ LIBER ✦

Modeling large-scale dynamics of proteins

✍ Scribed by J. Elezgaray; Y. H. Sanejouand

Publisher: Wiley (John Wiley & Sons)
Year: 1998
Tongue: English
Weight: 143 KB
Volume: 46
Category: Article
ISSN: 0006-3525
DOI: 10.1002/(sici)1097-0282(199812)46:7<493::aid-bip7>3.0.co;2-s

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✦ Synopsis

We study a dynamical model for the large-scale motions of bovine pancreatic trypsin inhibitor in vacuum. The model is obtained by projecting Newton equations onto some set of anharmonic modes. We compare the statistics of the so-obtained trajectories with those obtained by standard techniques, and conclude that our dynamical model is able to reproduce fairly well the average properties of the large-scale motions of this protein. Moreover, it allows for time steps one order of magnitude larger than the standard ones.

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