Parallel Tempering Algorithm for Conformational Studies of Biological Molecules
Chemical Physics
2009-10-30 v1 Biological Physics
Computational Physics
q-bio
Abstract
The effectiveness of a new algorithm, parallel tempering, is studied for numerical simulations of biological molecules. These molecules suffer from a rough energy landscape. The resulting slowing down in numerical simulations is overcome by the new method. This is demonstrated by performing simulations with high statistics for one of the simplest peptides, Met-enkephalin. The numerical effectiveness of the new technique was found to be much better than traditional methods and is comparable to sophisticated methods like generalized ensemble techniques.
Cite
@article{arxiv.physics/9710041,
title = {Parallel Tempering Algorithm for Conformational Studies of Biological Molecules},
author = {Ulrich H. E. Hansmann},
journal= {arXiv preprint arXiv:physics/9710041},
year = {2009}
}
Comments
Latex, ps-files included; to appear in Chem. Phys. Lett