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Computation of Dynamic Channels in Proteins

Authors:
Petr Benes
Petr Medek
Ondrej Strnad
Jiri Sochor

Keywords: dynamic channel; molecule; trajectory

Abstract:
Abstract—In this paper, we propose a new method which considers the movement of a protein molecule as a whole for the computation of so called dynamic channels in a molecular dynamics trajectory. The method is based on maximizing the information about the empty space over time and is built on basic computational geometry principles. The dynamic channels highlight pulsing and flexible parts of the molecule. It is believed that such parts allow a ligand to pass into or out from the active site. The method was tested on real protein data and the results indicate that it presents new information about the molecule.

Pages: 78 to 83

Copyright: Copyright (c) IARIA, 2011

Publication date: May 22, 2011

Published in: conference

ISSN: 2308-4383

ISBN: 978-1-61208-137-3

Location: Venice/Mestre, Italy

Dates: from May 22, 2011 to May 27, 2011