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Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

The use of molecular dynamics simulations to provide atomic-level descriptions of biological processes tends to be computationally demanding, and a number of approximations are thus commonly employed to improve computational efficiency. In the past, the effect of these approximations on macromolecul...

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Библиографические подробности
Главные авторы: Piana, Stefano, Lindorff-Larsen, Kresten, Dirks, Robert M., Salmon, John K., Dror, Ron O., Shaw, David E.
Формат: Artigo
Язык:Inglês
Опубликовано: Public Library of Science 2012
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Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC3386949/
https://ncbi.nlm.nih.gov/pubmed/22768169
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0039918
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