Maximum electrostatic similarity between biomolecules optimizing both relative positions and conformations

F. Sanz, F. Manaut, J. A. Sanchez, E. Lozoya

Research output: Contribution to journalArticleResearchpeer-review

16 Citations (Scopus)

Abstract

Software was developed to find automatically the maximum electrostatic similarity between biomolecules by varying the relative positions and the conformations of one of them. This similarity is defined by means of the Spearman correlation coefficient computed over the molecular electrostatic potential (MEP) values at points of a volume around the molecules. Several tests are presented, including a comparison between 1-methyl-4-phenyl-1,2,5,6-tetrahydropyridine (MPTP) and benzylamine (BZA), two substrates of monoamine oxidase B (MAO-B). The proposed algorithm can be useful for molecular modelling and quantitative structure-activity relationship (QSAR) studies. © 1991.
Original languageEnglish
Pages (from-to)437-446
JournalJournal of Molecular Structure: THEOCHEM
Volume230
Issue numberC
DOIs
Publication statusPublished - 24 May 1991

Fingerprint Dive into the research topics of 'Maximum electrostatic similarity between biomolecules optimizing both relative positions and conformations'. Together they form a unique fingerprint.

Cite this