Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

We have produced a polarizable force field for a series of small molecules, representative of functional groups found in organic and biochemical systems. We have used high-level ab initio results for fitting values of all the parameters except for the dispersion-term coefficient B in the − B/r 6 ene...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-01, Vol.108 (4), p.621-627
Hauptverfasser:	Kaminski, George A, Stern, Harry A, Berne, B. J, Friesner, Richard A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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