Published Force Field Parameters

During the past decade and a half, we have been keeping track of published parameters for empirical force fields. In this appendix, we list these references for your convenience. The reason for providing this list of citations is to point out literature sources that may be helpful for molecular modeling calculations you are attempting. 

Reviews in Computational Chemistry, Volume VI Kenny B. Lipkowitz and Donald B. Boyd, Editors VCH Publishers, Inc. New York, 1995 

In the literature, one finds a bimodal distribution of parameter quality. On the one hand is the force field developer, who makes monumental efforts to minimize the error between computed values and a wide range of experimental results. In this regard, note that parameterization often involves fits to databases that might include molecular structure, vibrational data, heats of formation, molecular dipole moments, heats of sublimation, or rotational barriers from NMR or other spectroscopic measurements. Well-tested, robust, high quality parameters are the result. 

CONH (amide), Leonard—Jones parameters Cieplak 1991 CONH (peptide) 

Vedani 1985, Damewood 1990, Ferguson 1991 Heme (ferryl heme unit with valproic acid) 

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M. Jalaie, K. B. Lipkowitz, Published force field parameters for molecular mechanics, molecular dynamics, and Monte Carlo simulations, in Reviews in Computational Chemistry, Vol. 14, K.B. Lipkowitz, D. B. Boyd (Eds.), Wiley-VCH, New York, 2000, pp. 441-486. 

Listings of references to all published force field parameters are... 

A comprehensive listing of all published force field parameters is... 

Fiji Osawa and Kenny B. Lipkowitz, Appendix Published Force Field Parameters. 

Mehran Jalaie and Kenny B. Lipkowitz, Appendix Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations. 

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