Electrostatic complementarity in molecular associations

Journal of Molecular Graphics
G Náray-Szabó

Abstract

In this paper, I attempt to summarize the main qualitative features of electrostatic complementarity and similarity, important determinants of molecular recognition. The two aspects, Coulombic and hydrophobic matching, can be formulated in terms of molecular electrostatic potentials and fields. The Coulombic aspect is equivalent to the requirement to produce a potential pattern in the host cavity that is opposite in sign to that emerging from a guest. Hydrophobic complementarity is best described by the similis simili gaudet principle. This means that field patterns near the interacting molecular surfaces must be of similar magnitude. The above rules, which may find useful application in molecular graphics, were studied for different cases of enzyme-ligand interactions in trypsin. A further example, a noncovalent structural model of the catalytic diad in Streptomyces Griseus protease A, supports the observation that the same molecular entities form similar associations even in different environments, as is the case in the complex of small species in a crystal and amino acid residues with structural water molecules in a protein.

References

Mar 1, 1987·Proceedings of the National Academy of Sciences of the United States of America·J A WellsD A Estell
Dec 1, 1984·Journal of Medicinal Chemistry·P R AndrewsJ L Martin

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Citations

Dec 1, 1993·Journal of Molecular Recognition : JMR·G Náray-Szabó
Oct 1, 1992·Journal of Computer-aided Molecular Design·S L ChanJ M Goodman
Feb 1, 1993·Journal of Computer-aided Molecular Design·S H Rotstein, M A Murcko
Jun 1, 1994·Journal of Molecular Graphics·W Heiden, J Brickmann
Feb 4, 1997·Proceedings of the National Academy of Sciences of the United States of America·A ScheerS Cotecchia
Jul 1, 2008·Journal of Molecular Graphics & Modelling·Ray M MarínEdgar E Daza C
Nov 6, 2003·Chemical & Pharmaceutical Bulletin·Hiroki KakutaYuichi Hashimoto
Feb 17, 2001·Journal of Molecular Recognition : JMR·A P Demchenko
Dec 1, 1991·Journal of Computer-aided Molecular Design·R B Hermann, D K Herron
Feb 11, 2021·International Journal of Molecular Sciences·Laura Alejandra Ricaurte-ContrerasManuel Alfonso Patarroyo
Sep 1, 1992·Biopolymers·M L Connolly

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