Multistructural hot spot characterization with FTProd | Zendy

Lane Votapka | Zendy; Rommie E. Amaro | Zendy

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Multistructural hot spot characterization with FTProd

Author(s) -

Lane Votapka,

Rommie E. Amaro

Publication year - 2012

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/bts689

Subject(s) - streamlines, streaklines, and pathlines , computer science , molecular dynamics , open source , hot spot (computer programming) , plug in , fragment (logic) , characterization (materials science) , computational biology , algorithm , software , chemistry , physics , biology , programming language , computational chemistry , optics , thermodynamics

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.

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