Temperature random walk sampling of protein configurations

Ulrich H.E. Hansmann

Physica A: Statistical Mechanics and its Applications, 2010, vol. 389, issue 7, 1400-1404

Abstract: 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.

Keywords: Monte Carlo; Replica exchange techniques; Global optimization; Protein structure prediction (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:389:y:2010:i:7:p:1400-1404

DOI: 10.1016/j.physa.2009.12.027

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