Jl. Banks et al., Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model, J CHEM PHYS, 110(2), 1999, pp. 741-754
We have developed a polarizable force held for peptides, using all-atom OPL
S (OPLS-AA) nonelectrostatic terms and electrostatics based on a fluctuatin
g charge model and fit to ab initio calculations of polarization responses.
We discuss the fitting procedure, and specific techniques we have develope
d that are necessary in order to obtain an accurate, stable model. Our mode
l is comparable to the best existing molecular mechanics force fields in re
producing quantum-chemical peptide energetics. It also accurately reproduce
s many-body effects in many cases. We believe that straightforward extensio
ns of our linear-response electrostatic model will significantly improve th
e accuracy for those cases that the present model does not adequately addre
ss. (C) 1999 American Institute of Physics. [S0021-9606(99)52402-1].