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New Methods for Potential Functions for Simulating Biological Molecules

Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G.
J. Chim. Phys. 1997, 94, 1448.

We calculate atomic charges and solvation energies for 9-methyladenine, thymine, alamine dipeptide, and N-acetylserine-Nę-methanylamide using the CM1A class IV charge model and the SM5.4/A and SM5.4PD/A solvation models. The CM1A charge model provides atomic charges as accurate as or more accurate than those used in popular molecular dynamics force fields but is very economical in both computer time and the effort required to generate charges; thus it is very promising for examining effects of conformational changes, substituents, solvation, binding, and even reaction. The solvation models have been parameterized over broad functionalities and are well suited to rapid calculations on large systems.

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