Spherical harmonic molecular surfaces

Author

Max, Nelson L. ; Getzoff, Elizabeth D.

Author_Institution

Lawrence Livermore Nat. Lab., Davis, CA, USA

Volume

8

Issue

4

fYear

1988

fDate

7/1/1988 12:00:00 AM

Firstpage

42

Lastpage

50

Abstract

Starlike surfaces can be defined in spherical coordinates by a function r( theta , phi ) on the unit sphere, which can be expanded in spherical harmonics to give a consequence of smooth approximations to the surface. This method has been used to approximate the solvent-accessible surface of a molecule. The coefficients in the expansion provide a small collection of numbers that characterize the molecular shape. The resulting smooth surfaces can be rendered with random dots or smooth shading. These spherical harmonic surfaces have advantages for modeling overall molecular shape, particularly time-averaged shapes relevant to electrostatic and other intermolecular interactions.<>

Keywords

computer graphics; molecular configurations; physics computing; potential energy curves and surfaces of molecules; computer graphics; molecular shape; smooth approximations; solvent-accessible surface; spherical coordinates; spherical harmonic molecular surfaces; spherical harmonics; Atomic measurements; Computer graphics; Electrons; Ellipsoids; Probes; Proteins; Rough surfaces; Shape; Surface reconstruction; Surface roughness;

fLanguage

English

Journal_Title

Computer Graphics and Applications, IEEE

Publisher

ieee

ISSN

0272-1716

Type

jour

DOI

10.1109/38.7748

Filename

7748