Parallel tempering algorithm for conformational studies of biological molecules
Parallel tempering algorithm for conformational studies of biological molecules
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DOI：
10.1016/s0009-2614(97)01198-6
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发表时间：
1997-12-19
影响因子：
2.8
通讯作者：
Hansmann, UHE
中科院分区：
文献类型：
--
作者：
Hansmann, UHE
研究了一种新的并行回火算法在生物分子数值模拟中的有效性。这些分子承受着粗略的能量格局。新方法克服了数值模拟中产生的慢化问题。这是通过对最简单的肽之一Met-enkephalin进行高统计模拟来证明的。新方法的数值有效性大大优于传统方法，并可与广义系综技术等复杂方法相媲美。(C) 1997爱思唯尔科学有限公司
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. (C) 1997 Elsevier Science B.V.