Parallel Tempering Algorithm for Conformational Studies of Biological Molecules

Details Parallel Tempering Algorithm for Conformational Studies of Biological Molecules Parallel Tempering Algorithm for Conformational Studies of Biological Molecules

1997-10-29

arxiv.org/abs/physics/9710041v1

Chem.~Phys.~Lett. 281 (1997) 140-150

Physics

Chemical Physics

Latex, ps-files included; to appear in Chem. Phys. Lett

Scientific paper

10.1016/S0009-2614(97)01198-6

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.

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