Abstract
Abstract The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.
Keywords
SPHERESSurface (topology)Set (abstract data type)van der Waals forceMoleculeGroup (periodic table)Computer sciencePhysicsMathematicsGeometryQuantum mechanics
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Publication Info
- Year
- 1990
- Type
- article
- Volume
- 11
- Issue
- 9
- Pages
- 1047-1060
- Citations
- 262
- Access
- Closed
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Cite This
Juan-Luis Pascual-Ahuir,
Estanislao Silla
(1990).
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set.
Journal of Computational Chemistry
, 11
(9)
, 1047-1060.
https://doi.org/10.1002/jcc.540110907
Identifiers
- DOI
- 10.1002/jcc.540110907