Multistructural hot spot characterization with FTProd

Votapka, Lane; Amaro, Rommie E.
February 2013
Bioinformatics;Feb2013, Vol. 29 Issue 3, p393
Academic Journal
Summary: Computational solvent fragment mapping is typically performed on a single structure of a protein to identify and characterize binding sites. However, the simultaneous analysis of several mutant structures or frames of a molecular dynamics simulation may provide more realistic detail about the behavior of the sites. Here we present a plug-in for Visual Molecular Dynamics that streamlines the comparison of the binding configurations of several FTMAP-generated structures.Availability: FTProd is a freely available and open-source plug-in that can be downloaded at http://amarolab.ucsd.edu/ftprodContact: ramaro@ucsd.eduSupplementary Information: Supplementary data are available at Bioinformatics online


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