4.4 Article

Protein Structure Predictions by Parallel Simulated Annealing Molecular Dynamics Using Genetic Crossover

期刊

JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 7, 页码 1353-1360

出版社

WILEY
DOI: 10.1002/jcc.21716

关键词

sampling method; global conformational search; genetic algorithm; simulated annealing

资金

  1. Ministry of Education, Culture, Sports, Science and Technology (MEXT, Japan)
  2. Research Center for Computational Science, Institute for Molecular Science

向作者/读者索取更多资源

We propose a conformational search method to find a global minimum energy structure for protein systems. The simulated annealing is a powerful method for local conformational search. On the other hand, the genetic crossover can search the global conformational space. Our method incorporates these attractive features of the simulated annealing and genetic crossover. In the previous works, we have been using the Monte Carlo algorithm for simulated annealing. In the present work, we use the molecular dynamics algorithm instead. To examine the effectiveness of our method, we compared our results with those of the normal simulated annealing molecular dynamics simulations by using an alpha-helical miniprotein. We used genetic two-point crossover here. The conformations, which have lower energy than those obtained from the conventional simulated annealing, were obtained. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1353-1360, 2011

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