Subject: CCL: AGOA v2.0 announcement

From: "Marcelo Zaldini Hernandes" <zaldini|at|ufpe.br>
Date: Fri, 18 Jul 2003 13:44:33 -0300

Dear CCLers and AGOA users:

    I would like to announce the new version of the agoa program, AGOA v2.0.
    Current improvements are:
- Automatic selection of the number of water molecules around solute, using the solvent accessible surface area (SASA);

- A more flexible routine to explore numerical gradients of the Molecular Electrostatic Potential (MEP);

- The implementation of a cutoff radius for solvent (water) molecule, to avoid high correlated structures of hydration;

- Implementation of all geometries in cartesian coordinates;

- And others...

    Details of the methodology and instructions about the availability of the program could be found at:

http://www.ufpe.br/farmacia/zaldini/agoa.html      (link agoa v2.0)   

or direct link:   http://www.ufpe.br/farmacia/zaldini/instruc-agoa.html

    The program is free of charge only for academic usage.

    The software request could be also sent from an external server:

http://server.com/WebApps/db-submit.cgi?id=105417

    Best Regards,

**************************************************************
Prof. MARCELO ZALDINI HERNANDES, Ph.D.
LQTM - Laboratorio de Quimica Teorica Medicinal

UFPE - Universidade Federal de Pernambuco
CCS - Centro de Ciencias da Saude
Depto. de Ciencias Farmaceuticas
Rua Prof. Arthur de Sa', s/n, Cidade Universitaria, 
Recife, Pernambuco, Brasil
CEP 50740-521 - Fone 81-32718511 FAX 81-32718510

http://www.ufpe.br/farmacia/zaldini
mailto:zaldini|at|ufpe.br
**************************************************************

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