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Updated: May 11, 2026

Finite Element Modelling of a Cellular Electric Microenvironment
Published on: May 18, 2021
Molecular electrostatic potential as a graph
Edgar E Daza1, Julio Maza, Raul Torres
1Grupo de Quimica Teorica and CeiBA, Universidad Nacional de Colombia, Cra 30 45-03, Bogota, Colombia. eedazac@unal.edu.co
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.
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