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López, E.D.; Arcon, J.P.; Gauto, D.F.; Petruk, A.A.; Modenutti, C.P.; Dumas, V.G.; Marti, M.A.; Turjanski, A.G. "WATCLUST: A tool for improving the design of drugs based on protein-water interactions" (2015) Bioinformatics. 31(22):3697-3699
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Abstract:

Motivation: Water molecules are key players for protein folding and function. On the protein surface, water is not placed randomly, but display instead a particular structure evidenced by the presence of specific water sites (WS). These WS can be derived and characterized using explicit water Molecular Dynamics simulations, providing useful information for ligand binding prediction and design. Here we present WATCLUST, a WS determination and analysis tool running on the VMD platform. The tool also allows direct transfer of the WS information to Autodock program to perform biased docking. Availability and implementation: The WATCLUST plugin and documentation are freely available at http://sbg.qb.fcen.uba.ar/watclust/. © The Author 2015. Published by Oxford University Press. All rights reserved.

Registro:

Documento: Artículo
Título:WATCLUST: A tool for improving the design of drugs based on protein-water interactions
Autor:López, E.D.; Arcon, J.P.; Gauto, D.F.; Petruk, A.A.; Modenutti, C.P.; Dumas, V.G.; Marti, M.A.; Turjanski, A.G.
Filiación:Departamento de Química Biológica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón II, Ciudad de Buenos Aires, C1428EHA, Argentina
INQUIMAE-CONICET, Ciudad Universitaria, Pabellón II, Ciudad de Buenos Aires, C1428EHA, Argentina
Palabras clave:Escherichia coli protein; protein; water; chemistry; computer program; drug design; molecular dynamics; Drug Design; Escherichia coli Proteins; Molecular Dynamics Simulation; Proteins; Software; Water
Año:2015
Volumen:31
Número:22
Página de inicio:3697
Página de fin:3699
DOI: http://dx.doi.org/10.1093/bioinformatics/btv411
Título revista:Bioinformatics
Título revista abreviado:Bioinformatics
ISSN:13674803
CODEN:BOINF
CAS:protein, 67254-75-5; water, 7732-18-5; Escherichia coli Proteins; Proteins; Water
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13674803_v31_n22_p3697_Lopez

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Citas:

---------- APA ----------
López, E.D., Arcon, J.P., Gauto, D.F., Petruk, A.A., Modenutti, C.P., Dumas, V.G., Marti, M.A.,..., Turjanski, A.G. (2015) . WATCLUST: A tool for improving the design of drugs based on protein-water interactions. Bioinformatics, 31(22), 3697-3699.
http://dx.doi.org/10.1093/bioinformatics/btv411
---------- CHICAGO ----------
López, E.D., Arcon, J.P., Gauto, D.F., Petruk, A.A., Modenutti, C.P., Dumas, V.G., et al. "WATCLUST: A tool for improving the design of drugs based on protein-water interactions" . Bioinformatics 31, no. 22 (2015) : 3697-3699.
http://dx.doi.org/10.1093/bioinformatics/btv411
---------- MLA ----------
López, E.D., Arcon, J.P., Gauto, D.F., Petruk, A.A., Modenutti, C.P., Dumas, V.G., et al. "WATCLUST: A tool for improving the design of drugs based on protein-water interactions" . Bioinformatics, vol. 31, no. 22, 2015, pp. 3697-3699.
http://dx.doi.org/10.1093/bioinformatics/btv411
---------- VANCOUVER ----------
López, E.D., Arcon, J.P., Gauto, D.F., Petruk, A.A., Modenutti, C.P., Dumas, V.G., et al. WATCLUST: A tool for improving the design of drugs based on protein-water interactions. Bioinformatics. 2015;31(22):3697-3699.
http://dx.doi.org/10.1093/bioinformatics/btv411