How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

Wang, Junmei; Cieplak, Piotr; A. Kollman, Peter

doi:10.1002/1096-987x(200009)21:12<1049::aid-jcc3>3.0.co;2-f

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How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

Published in Journal of Computational Chemistry • Jan 1, 2000

Authors:

Junmei Wang

Piotr Cieplak

Peter A. Kollman

Abstract

In this study, we present conformational energies for a molecular mechanical model (Parm99) developed for organic and biological molecules using the restrained electrostatic potential (RESP) approach to derive the partial charges. This approach uses the simple “generic” force field model (Parm94), a...

Subject

Force field (fiction)

Molecule

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