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Modeling large‐scale dynamics of proteins
Author(s) -
Elezgaray J.,
Sanejouand Y. H.
Publication year - 1998
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/(sici)1097-0282(199812)46:7<493::aid-bip7>3.0.co;2-s
Subject(s) - anharmonicity , scale (ratio) , chemistry , statistical physics , dynamics (music) , set (abstract data type) , dynamic equation , physics , nonlinear system , quantum mechanics , computer science , acoustics , programming language
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. © 1998 John Wiley & Sons, Inc. Biopoly 46: 493–501, 1998