Application of sampling-based path planning for tunnel detection in dynamic protein structures

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F16%3A00302560" target="_blank" >RIV/68407700:21230/16:00302560 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14330/16:00090604

Výsledek na webu

<a href="http://ieeexplore.ieee.org/document/7575276/" target="_blank" >http://ieeexplore.ieee.org/document/7575276/</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/MMAR.2016.7575276" target="_blank" >10.1109/MMAR.2016.7575276</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Application of sampling-based path planning for tunnel detection in dynamic protein structures

Popis výsledku v původním jazyce

Behavior and properties of proteins as well as other bio-macromolecules is influenced by internal void space such as tunnels or cavities. Tunnels are paths leading from an active site inside the protein to its surface. Knowledge about tunnels and their evolution in time provides an insight into protein properties (e.g. stability or resistance to a co-solvent). Tunnels can be found using Voronoi diagrams (VD). To consider protein dynamics, that is represented by a sequence of protein snapshots, correspondences between VD in these snapshots need to be found. The computation of these correspondences is however time and memory consuming. In this paper, we propose a novel method for tunnel detection in dynamic proteins based on Rapidly Exploring Random Tree (RRT). The method builds a single configuration tree describing free space of the protein. The nodes of the tree are pruned according to protein dynamics. The proposed approach is compared to CAVER 3.0, one of the widely used freely available tools for protein analysis.

Název v anglickém jazyce

Application of sampling-based path planning for tunnel detection in dynamic protein structures

Popis výsledku anglicky

Behavior and properties of proteins as well as other bio-macromolecules is influenced by internal void space such as tunnels or cavities. Tunnels are paths leading from an active site inside the protein to its surface. Knowledge about tunnels and their evolution in time provides an insight into protein properties (e.g. stability or resistance to a co-solvent). Tunnels can be found using Voronoi diagrams (VD). To consider protein dynamics, that is represented by a sequence of protein snapshots, correspondences between VD in these snapshots need to be found. The computation of these correspondences is however time and memory consuming. In this paper, we propose a novel method for tunnel detection in dynamic proteins based on Rapidly Exploring Random Tree (RRT). The method builds a single configuration tree describing free space of the protein. The nodes of the tree are pruned according to protein dynamics. The proposed approach is compared to CAVER 3.0, one of the widely used freely available tools for protein analysis.

Druh

D - Stať ve sborníku

CEP obor

JC - Počítačový hardware a software

OECD FORD obor

—

Projekt

<a href="/cs/project/GA16-24206S" target="_blank" >GA16-24206S: Metody informatického plánování cest pro neholonomní mobilní roboty v úlohách monitorování a dohledu</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of MMAR'2016

ISBN

978-1-5090-1866-6

ISSN

—

e-ISSN

—

Počet stran výsledku

6

Strana od-do

1010-1015

Název nakladatele

West Pomeranian University of Technology

Místo vydání

Szczecin

Místo konání akce

Międzyzdroje

Datum konání akce

29. 8. 2016

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000392500900177