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

Article, Other literature type English OPEN
Buck, Matthias ; Bouguet-Bonnet, Sabine ; Pastor, Richard W. ; MacKerell, Alexander D. (2005)

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 ... View more
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