INVESTIGADORES
MARTI Marcelo Adrian
artículos
Título:
WATCLUST: a tool for improving the design of drugs based on protein-water interactions
Autor/es:
ELIAS DANIEL LOPEZ; JUAN PABLO ARCON; DIEGO F GAUTO; ARIEL A PETRUK; CARLOS MODENUTTI; VICTORIA DUMAS; MARCELO A MARTI; ADRIAN G TURJANSKI
Revista:
BIOINFORMATICS (OXFORD, ENGLAND)
Editorial:
OXFORD UNIV PRESS
Referencias:
Lugar: Oxford; Año: 2015
ISSN:
1367-4803
Resumen:
Motivation: Water molecules are key players for protein folding andfunction. On the protein surface, water is not placed randomly, butdisplay instead a particular structure evidenced by the presence ofspecific water sites (WS). These WS can be derived and charac-terized using explicit water Molecular Dynamics (MD) simulations,providing useful information for ligand binding prediction and design.Here we present WATCLUST, a WS determination and analysis toolrunning on the VMD platform. The tool also allows direct transfer ofthe WS information to Autodock program to perform biased docking.Availability: The WATCLUST plugin and documentation are freelyavailable at http://sbg.qb.fcen.uba.ar/watclust/.Contact: marcelo@qi.fcen.uba.ar, adrian@qi.fcen.uba.ar
