title: Molecular electrostatic potential as a graph.
abstract: We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented. The applications of this algorithm to compare and classify molecules through their electrostatic potential are illustrated.
authors.affiliation: Grupo de Quimica Teorica and CeiBA, Universidad Nacional de Colombia, Cra 30 45-03, Bogota, Colombia. eedazac@unal.edu.co
authors.forename: Edgar E
authors.initials: EE
authors.lastname: Daza
authors.forename: Julio
authors.initials: J
authors.lastname: Maza
authors.forename: Raul
authors.initials: R
authors.lastname: Torres
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D008958:Models, Molecular; D055672:Static Electricity