Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles

B. Best, Robert; Zhu, Xiao; Shim, Jihyun; E. M. Lopes, Pedro; Mittal, Jeetain; Feig, Michael; D. MacKerell, Alexander

doi:10.1021/ct300400x

Public

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles

Published in Journal of Chemical Theory and Computation • Jul 18, 2012

Authors:

Robert B. Best

Xiao Zhu

Jihyun Shim

Abstract

While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the model with respect to the equilibrium between the sampling of helical and extended conformations in folding simulations have been noted. To ove...

Subject

Ramachandran plot

Dihedral angle

Force field (fiction)

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