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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2002-01-01
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doaj-810a8571348849dea8fd50c7d83178b52020-11-24T23:51:07ZengSociedade Brasileira de QuímicaJournal of the Brazilian Chemical Society0103-50532002-01-011313642AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline MoleculeHernandes Marcelo Z.Silva João B. P. daLongo Ricardo L.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 for several small molecules, and applied to complex molecules of pharmacological interest, such as the beta-carbolinic systems derived from indole. This is a stringent, but not general, test of the AGOA procedure and shows its robustness, flexibility and low computational costs, since either semiempirical or ab initio wavefunctions can be employed. The comparisons with procedures based upon the geometry optimization of the solute-water complex show the superior performance of the AGOA procedure for the anti and syn beta-carboline conformers, reassuring its use to comprehend and to quantify the specific interactions involved in solvent effects.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000100005AGOAhydrationsolvent effectsbeta-carbolineelectrostatic potential |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Hernandes Marcelo Z. Silva João B. P. da Longo Ricardo L. |
spellingShingle |
Hernandes Marcelo Z. Silva João B. P. da Longo Ricardo L. AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule Journal of the Brazilian Chemical Society AGOA hydration solvent effects beta-carboline electrostatic potential |
author_facet |
Hernandes Marcelo Z. Silva João B. P. da Longo Ricardo L. |
author_sort |
Hernandes Marcelo Z. |
title |
AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule |
title_short |
AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule |
title_full |
AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule |
title_fullStr |
AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule |
title_full_unstemmed |
AGOA: A Hydration Procedure and Its Application to the 1-Phenyl-b-Carboline Molecule |
title_sort |
agoa: a hydration procedure and its application to the 1-phenyl-b-carboline molecule |
publisher |
Sociedade Brasileira de Química |
series |
Journal of the Brazilian Chemical Society |
issn |
0103-5053 |
publishDate |
2002-01-01 |
description |
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 for several small molecules, and applied to complex molecules of pharmacological interest, such as the beta-carbolinic systems derived from indole. This is a stringent, but not general, test of the AGOA procedure and shows its robustness, flexibility and low computational costs, since either semiempirical or ab initio wavefunctions can be employed. The comparisons with procedures based upon the geometry optimization of the solute-water complex show the superior performance of the AGOA procedure for the anti and syn beta-carboline conformers, reassuring its use to comprehend and to quantify the specific interactions involved in solvent effects. |
topic |
AGOA hydration solvent effects beta-carboline electrostatic potential |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000100005 |
work_keys_str_mv |
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