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Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme

The recently developed CMAP correction to the CHARMM22 force field (C22) is evaluated from 25 ns molecular dynamics simulations on hen lysozyme. Substantial deviations from experimental backbone root mean-square fluctuations and N-H NMR order parameters obtained in the C22 trajectories (especially i...

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Detalhes bibliográficos
Main Authors: Buck, Matthias, Bouguet-Bonnet, Sabine, Pastor, Richard W., MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: Biophysical Society 2006
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1367299/
https://ncbi.nlm.nih.gov/pubmed/16361340
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.078154
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