| BENEŠ, Petr, Petr MEDEK, Ondřej STRNAD and Jiří SOCHOR. Computation of Dynamic Channels in Proteins. In Pei-Yuan Qian, KAUST, University of Science and Technology, Hong Kong. Proceedings of Biotechno. Venice/Mestre, Italy: Neuveden, 2011, p. 78-83. ISBN 978-1-61208-137-3. |
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@inproceedings{940416,
author = {Beneš, Petr and Medek, Petr and Strnad, Ondřej and Sochor, Jiří},
address = {Venice/Mestre, Italy},
booktitle = {Proceedings of Biotechno},
editor = {Pei-Yuan Qian, KAUST, University of Science and Technology, Hong Kong},
keywords = {protein; dynamic channel; molecule; trajectory; computational geometry},
language = {eng},
location = {Venice/Mestre, Italy},
isbn = {978-1-61208-137-3},
pages = {78-83},
publisher = {Neuveden},
title = {Computation of Dynamic Channels in Proteins},
year = {2011}
}
TY - JOUR
ID - 940416
AU - Beneš, Petr - Medek, Petr - Strnad, Ondřej - Sochor, Jiří
PY - 2011
TI - Computation of Dynamic Channels in Proteins
PB - Neuveden
CY - Venice/Mestre, Italy
SN - 9781612081373
KW - protein
KW - dynamic channel
KW - molecule
KW - trajectory
KW - computational geometry
N2 - 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.
ER -
BENEŠ, Petr, Petr MEDEK, Ondřej STRNAD and Jiří SOCHOR. Computation of Dynamic Channels in Proteins. In Pei-Yuan Qian, KAUST, University of Science and Technology, Hong Kong. \textit{Proceedings of Biotechno}. Venice/Mestre, Italy: Neuveden, 2011, p.~78-83. ISBN~978-1-61208-137-3.
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