Subject: calculation of atomic charges (summary)

From: [email-masked] (Dongchul Lim)
Date: Tue, 3 May 1994 01:49:12 -0400 (EDT)

<SUMMARY of Quick Calculation of Atomic Charges>
I'd like to thank all who responded.
Here is a summary (rather severe chop-off of all signatures was made...)
-D.LIM ([email-masked])

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>From connectivity information:
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Johannes Gasteiger et al, 1993 or 1994 in J. Comp. Chem. or J. Chem. Inf. Comput. Sci. 
Steven Dixon and Peter Jurs J. Comp Chem, 1993 or 1994.
	Dave Elrod [email-masked]   

The Gasteiger-Marsili method (along with its variants) is the most popular 
The original reference is J. Gasteiger and M. Marsili, Tetrahedron, 3
6, 3219 - 3288 (1980), although there have been enhancements since.
	Tom Slee [email-masked]

Skorczyk(Acta Cryst., A32, 447 (1976)) or Gasteiger and Marsili(Tetrahedron
36, 3219(1980)).  Both methods are available in commercial software packages
such as CHEM-X.  Also most molecular modeling programs have some way of
getting partial atomic charges from a look up table or computing them from
dipole moment values.
	Jerry Perlstein [email-masked]

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>From electronegativity equilibration:
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Shen, Subramaniam, Wong, McCammon "Superoxide Dismutase:
Fluctuations in the Structure and Solvation of the Active Site Channel
Studied by Molecular Dynamics Simulation"
Biopolymers 1989, 28, 2085-2096 - take a look at reference 19: Sanderson,
R. T. "Polar Covalence", 1983, Academic Press, Orlando, FL.).
	Jim Briggs

charge distribution in molecules; the Electronegativity Equalization Method.
Huheey, J.E.; "Inorganic Chemistry: Principles of Structure and Reactivity",
3rd ed., Harper & Row, New York, 1983, 159.
	Mick Kappler

A.K. Rappe and W.A. Goddard III, J. Phys. Chem. 95, 3358-3363 (1991)
	-Jim