dorsal/arxiv
View SchemaParallel Tempering Algorithm for Conformational Studies of Biological Molecules
| Authors | Ulrich H. E. Hansmann |
|---|---|
| Categories | |
| ArXiv ID | physics/9710041 |
| URL | https://arxiv.org/abs/physics/9710041 |
| DOI | 10.1016/S0009-2614(97)01198-6 |
| Journal | Chem.~Phys.~Lett. 281 (1997) 140-150 |
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.
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"abstract": "The effectiveness of a new algorithm, parallel tempering, is studied for\nnumerical simulations of biological molecules. These molecules suffer from a\nrough energy landscape. The resulting slowing down in numerical simulations is\novercome by the new method. This is demonstrated by performing simulations with\nhigh statistics for one of the simplest peptides, Met-enkephalin. The numerical\neffectiveness of the new technique was found to be much better than traditional\nmethods and is comparable to sophisticated methods like generalized ensemble\ntechniques.",
"arxiv_id": "physics/9710041",
"authors": [
"Ulrich H. E. Hansmann"
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"physics.chem-ph",
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"q-bio"
],
"doi": "10.1016/S0009-2614(97)01198-6",
"journal_ref": "Chem.~Phys.~Lett. 281 (1997) 140-150",
"title": "Parallel Tempering Algorithm for Conformational Studies of Biological Molecules",
"url": "https://arxiv.org/abs/physics/9710041"
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