A graphical representation of the electrostatic potential and electric field on a molecular surface

Authors

Mark A. Hermsmeier, New Jersey Institute of Technology
Tamara M. Gund, New Jersey Institute of Technology

Document Type

Article

Publication Date

1-1-1989

Abstract

The graphics program presented, ARCHEM, draws the molecular electrostatic potential (MEP) on a molecular surface color-coded according to the magnitude of the potential. Vectors can be drawn on the surface to show the electric field surrounding the molecule and color-coded according to the magnitude of the field. The electrostatic potential (ESP) calculated from the wave function or from net atomic charges using GAUSSIAN 80 UCSF^1,2 can be plotted at points on a shell surrounding the molecule. For the neurotransmitter glycine zwitterion, the MEP is calculated from the wave function and from different point charge models, and the results are represented graphically. © 1989.

Identifier

0024737166 (Scopus)

Publication Title

Journal of Molecular Graphics

External Full Text Location

https://doi.org/10.1016/0263-7855(89)80019-0

ISSN

02637855

PubMed ID

2577374

First Page

150

Last Page

152

Issue

3

Volume

7

Fund Ref

National Science Foundation

Recommended Citation

Hermsmeier, Mark A. and Gund, Tamara M., "A graphical representation of the electrostatic potential and electric field on a molecular surface" (1989). Faculty Publications. 20775.
https://digitalcommons.njit.edu/fac_pubs/20775