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Are Current Molecular Dynamics Force Fields too Helical?

Accurate force fields are essential for the success of molecular dynamics simulations. In apparent contrast to the conformational preferences of most force fields, recent NMR experiments suggest that short polyalanine peptides in water populate the polyproline II structure almost exclusively. To inv...

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Autori principali: Best, Robert B., Buchete, Nicolae-Viorel, Hummer, Gerhard
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Biophysical Society 2008
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2426634/
https://ncbi.nlm.nih.gov/pubmed/18456823
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.108.132696
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