Modal dynamics of proteins in water
نویسندگان
چکیده
We studied a dynamical model for the motion of the large scales of proteins in water. The model was obtained by projecting the (averaged) Newton equations onto some set of harmonic modes. We compared the statistics of the so-obtained trajectories with those obtained by standard techniques, and concluded that our dynamical model is able to fairly reproduce the average properties of the large-scale motion of the protein, and at the same time allow time steps one order of magnitude larger than the standard ones. c © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1274–1282, 2000
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ورودعنوان ژورنال:
- Journal of Computational Chemistry
دوره 21 شماره
صفحات -
تاریخ انتشار 2000