6533b7ddfe1ef96bd1273c4c

RESEARCH PRODUCT

GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set

Juan Luis Pascual-ahuirEstanislao Silla

subject

Surface (mathematics)Group (mathematics)ChemistryGeometryGeneral ChemistrySet (abstract data type)Computational Mathematicssymbols.namesakesymbolsMoleculeChemical solutionSPHERESVan der Waals radiusMolecular surfaces

description

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.

yearjournalcountryeditionlanguage
1990-10-01Journal of Computational Chemistry
https://doi.org/10.1002/jcc.540110907