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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Egile Nagusiak: Buck, Matthias, Bouguet-Bonnet, Sabine, Pastor, Richard W., MacKerell, Alexander D.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Biophysical Society 2006
Gaiak:
Sarrera elektronikoa: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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