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Convergence of folding free energy landscapes via application of enhanced sampling methods in a distributed computing environment

We have implemented the serial replica exchange method (SREM) and simulated tempering (ST) enhanced sampling algorithms in a global distributed computing environment. Here we examine the helix-coil transition of a 21 residue α-helical peptide in explicit solvent. For ST, we demonstrate the efficacy...

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書誌詳細
主要な著者: Huang, Xuhui, Bowman, Gregory R., Pande, Vijay S.
フォーマット: Artigo
言語:Inglês
出版事項: American Institute of Physics 2008
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2809694/
https://ncbi.nlm.nih.gov/pubmed/18513049
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2908251
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