Notes

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"Application of RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solvation," W.D. Cornell, P. Cieplak, C.I. Bayly, and P.A. Kollman, J. Am. Chem. Soc. 1993, 115, 9620.

Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, Jr. K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A. J. Am. Chem. Soc. 117, 5179-5197 (1995).

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Because the ( 1 + cos() ) term ranges from 0..2, it is scaled to 0..1 by including the divisor of 2 in the energy term, PK.

Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, Jr. K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A. J. Am. Chem. Soc. 117, 5179-5197 (1995).

Cieplak, P., Cornell, W.D., Bayly, C., and Kollman, P., ``Application of the Multimolecule and Multiconformation RESP Methodology to Biopolymers: Charge Derivation for DNA, RNA, and Proteins'' J Comp Chem, in press.

van Gunsteren, W.F and Berendsen, H.J.C., Angew. Chem. Int. Ed. Engl. 29, 992 (1990) - a lucid and succinct review of MD applications to chemistry.

``A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints For Determining Atom-Centered Charges: The RESP Model,'' C.I. Bayly, P. Cieplak, W.D. Cornell, and P.A. Kollman, J. Phys. Chem. 1993, 97, 10269.
``Application of RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solvation,'' W.D. Cornell, P. Cieplak, C.I. Bayly, and P.A. Kollman, J. Am. Chem. Soc. 1993, 115, 9620.

``Calculation of Molecular Geometries, Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest Using Density Functional Theory,'' St-Amant, A., Cornell, W.D., Halgren, T.A., and Kollman, P.A., J. Comp. Chem., in press.

``A Molecular Mechanical Model that Reproduces the Relative Energies for Chair and Twist-Boat Conformations of 1,3-Dioxanes,'' Howard, A.E., Cieplak, P., and Kollman, P.A., J. Comp. Chem., 1995, 16:2, 243-261.

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