AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule

AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule

A new procedure, named AGOA, has been developed and implemented in a computer program written in FORTRAN 77 to explore the hydration structures of polar solutes using its molecular electrostatic potential (MEP). This procedure can be generalized to polar solvents other than water. It has been tested...

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Bibliographic Details
Main Authors: Hernandes Marcelo Z., Silva João B. P. da, Longo Ricardo L.
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2002-01-01
Series:Journal of the Brazilian Chemical Society
Subjects:
AGOA
hydration
solvent effects
beta-carboline
electrostatic potential
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000100005

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