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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
Sociedade Brasileira de Química
2002-01-01
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Series: | Journal of the Brazilian Chemical Society |
Subjects: | |
Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000100005 |