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@inproceedings{1195711,
author = {Kozlíková, Barbora and Jurčík, Adam and Byška, Jan and Strnad, Ondřej and Sochor, Jiří},
address = {Postfach, Germany},
booktitle = {EG VCBM 2014 Eurographics Workshop on Visual Computing for Biology and Medicine},
editor = {Dieter W. Fellner, Werner Hansmann, Werner Purgathofer, Francois Sillion},
keywords = {protein; visualization; tunnel; animation; Voronoi diagram; Delaunay triangulation},
howpublished = {elektronická verze "online"},
language = {eng},
location = {Postfach, Germany},
isbn = {978-3-905674-62-0},
pages = {97-106},
publisher = {Eurographics Association},
title = {Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations},
year = {2014}
}
TY - JOUR
ID - 1195711
AU - Kozlíková, Barbora - Jurčík, Adam - Byška, Jan - Strnad, Ondřej - Sochor, Jiří
PY - 2014
TI - Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations
PB - Eurographics Association
CY - Postfach, Germany
SN - 9783905674620
KW - protein
KW - visualization
KW - tunnel
KW - animation
KW - Voronoi diagram
KW - Delaunay triangulation
N2 - Analysis and visualization of molecules and their structural features help biochemists and biologists to better understand protein behavior. Studying these structures in molecular dynamics simulations enhances this understanding. In this paper we introduce three approaches for animating specific inner pathways composed of an empty space between atoms, called tunnels. These tunnels facilitate the transport of small molecules, water solvent and ions in many proteins. They help researchers understand the structure-function relationships of proteins and the knowledge of tunnel properties improves the design of new inhibitors. Our methods are derived from selected tunnel representations when each stresses some of the important tunnel properties - width, shape, mapping of physico-chemical properties, etc. Our methods provide smooth animation of the movement of tunnels as they change their length and shape throughout the simulation.
ER -
KOZLÍKOVÁ, Barbora, Adam JURČÍK, Jan BYŠKA, Ondřej STRNAD and Jiří SOCHOR. Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations. Online. In Dieter W. Fellner, Werner Hansmann, Werner Purgathofer, Francois Sillion. \textit{EG VCBM 2014 Eurographics Workshop on Visual Computing for Biology and Medicine}. Postfach, Germany: Eurographics Association, 2014, p.~97-106. ISBN~978-3-905674-62-0.
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