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Analysis and Elimination of a Bias in Targeted Molecular Dynamics Simulations of Conformational Transitions: Application to Calmodulin

The popular targeted molecular dynamics (TMD) method for generating transition paths in complex biomolecular systems is revisited. In a typical TMD transition path, the large-scale changes occurring early, and the small-scale changes tend to occur later. As a result, the order of events in the compu...

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書誌詳細
主要な著者: Ovchinnikov, Victor, Karplus, Martin
フォーマット: Artigo
言語:Inglês
出版事項: 2012
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3406239/
https://ncbi.nlm.nih.gov/pubmed/22409258
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp212634z
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