Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme
Article, Other literature type
Pastor, Richard W.
MacKerell, Alexander D.
- Publisher: Biophysical Society
Biophysical Letters | Biophysics
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 ...