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

Mark A. Hermsmeier; Tamara M. Gund

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

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

Mark A. Hermsmeier, Tamara M. Gund

Chemistry and Environmental Science

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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.

Original language	English (US)
Pages (from-to)	150-152
Number of pages	3
Journal	Journal of Molecular Graphics
Volume	7
Issue number	3
DOIs	https://doi.org/10.1016/0263-7855(89)80019-0
State	Published - Sep 1989

All Science Journal Classification (ASJC) codes

Biophysics
Biochemistry

Keywords

electrostatic potential
molecular surfaces

Access to Document

10.1016/0263-7855(89)80019-0

Cite this

@article{b632df886f0447829edfd0e0592f57b3,

title = "A graphical representation of the electrostatic potential and electric field on a molecular surface",

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 UCSF1,2 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.",

keywords = "electrostatic potential, molecular surfaces",

author = "Hermsmeier, {Mark A.} and Gund, {Tamara M.}",

note = "Funding Information: We wish to thank The Governor{\textquoteright}s Commission on Science and Technology; the U.S. Army Medical Research Division, Fort Detrick, MD; Control Data Corporation, Minneapolis, MN; and the National Science Foundation and the John von Neuman Supercomputer Center for providing support for this project. We thank Tripos Associates for a grant of the SYBYL software and Chemical Design for a generous academic discount on the CHEM-X software.",

year = "1989",

month = sep,

doi = "10.1016/0263-7855(89)80019-0",

language = "English (US)",

volume = "7",

pages = "150--152",

journal = "Journal of Molecular Graphics",

issn = "0263-7855",

publisher = "Elsevier Inc.",

number = "3",

}

TY - JOUR

T1 - A graphical representation of the electrostatic potential and electric field on a molecular surface

AU - Hermsmeier, Mark A.

AU - Gund, Tamara M.

N1 - Funding Information: We wish to thank The Governor’s Commission on Science and Technology; the U.S. Army Medical Research Division, Fort Detrick, MD; Control Data Corporation, Minneapolis, MN; and the National Science Foundation and the John von Neuman Supercomputer Center for providing support for this project. We thank Tripos Associates for a grant of the SYBYL software and Chemical Design for a generous academic discount on the CHEM-X software.

PY - 1989/9

Y1 - 1989/9

N2 - 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 UCSF1,2 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.

AB - 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 UCSF1,2 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.

KW - electrostatic potential

KW - molecular surfaces

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DO - 10.1016/0263-7855(89)80019-0

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AN - SCOPUS:0024737166

SN - 0263-7855

VL - 7

SP - 150

EP - 152

JO - Journal of Molecular Graphics

JF - Journal of Molecular Graphics

IS - 3

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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