Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F14%3A00076224" target="_blank" >RIV/00216224:14330/14:00076224 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Visualizing Movements of Protein Tunnels in Molecular Dynamics Simulations
Original language description
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.
Czech name
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Czech description
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Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
EG VCBM 2014 Eurographics Workshop on Visual Computing for Biology and Medicine
ISBN
9783905674620
ISSN
2070-5778
e-ISSN
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Number of pages
10
Pages from-to
97-106
Publisher name
Eurographics Association
Place of publication
Postfach, Germany
Event location
Vienna
Event date
Sep 3, 2014
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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