Temperature random walk sampling of protein configurations

We study generalizations of parallel tempering, also known as replica exchange method, that aim at maximizing the sampling of independent low energy configurations through enforcing random walks in temperature (or other control variables). The advantage of these techniques is the easily tunable high acceptance rate for replica exchange. Simulating the villin headpiece HP-36, we evaluate the efficiency of our techniques, and present criteria for its tuning.

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Year of publication:	2010
Authors:	Hansmann, Ulrich H.E.
Published in:	Physica A: Statistical Mechanics and its Applications. - Elsevier, ISSN 0378-4371. - Vol. 389.2010, 7, p. 1400-1404
Publisher:	Elsevier
Subject:	Monte Carlo \| Replica exchange techniques \| Global optimization \| Protein structure prediction

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Type of publication:	Article
Source:	RePEc - Research Papers in Economics

Persistent link: https://www.econbiz.de/10010871919