Multistructural hot spot characterization with FTProd.

Abstract

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. FTProd is a freely available and open-source plug-in that can be downloaded at http://amarolab.ucsd.edu/ftprod.