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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Autores principales: Stefano Piana, Kresten Lindorff-Larsen, Robert M Dirks, John K Salmon, Ron O Dror, David E Shaw
Formato: article
Lenguaje:EN
Publicado: Public Library of Science (PLoS) 2012
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Acceso en línea:https://doaj.org/article/0af276439394470085841599aba15a45
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