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 Jr., Alexander D.;

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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