Tunnel detection in protein structures using sampling-based motion planning

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F17%3A00315178" target="_blank" >RIV/68407700:21230/17:00315178 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14330/17:00097512

Výsledek na webu

<a href="http://ieeexplore.ieee.org/document/8003911/" target="_blank" >http://ieeexplore.ieee.org/document/8003911/</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/RoMoCo.2017.8003911" target="_blank" >10.1109/RoMoCo.2017.8003911</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tunnel detection in protein structures using sampling-based motion planning

Popis výsledku v původním jazyce

Proteins are involved in many biochemical processes. The behavior of proteins is influenced by internal void space such as tunnels or cavities. Tunnels are paths leading from an inner protein active site to its surface. The knowledge about tunnels and their evolution over time provides an insight into protein properties (e.g., stability). Sampling-based motion planning techniques like Rapidly Exploring Random Tree (RRT) can be used to find tunnels by sampling the corresponding configuration space. These methods can be easily adapted to operate with protein dynamics. The inner void space of proteins is very limited, which may decrease the ability of RRT to find a solution due to the narrow passage problem. In this paper, we propose to generate random samples using a Voronoi Diagram of the atoms. A subset of Voronoi vertices is dynamically maintained to support the generation of samples in promising regions inside the protein.

Název v anglickém jazyce

Tunnel detection in protein structures using sampling-based motion planning

Popis výsledku anglicky

Proteins are involved in many biochemical processes. The behavior of proteins is influenced by internal void space such as tunnels or cavities. Tunnels are paths leading from an inner protein active site to its surface. The knowledge about tunnels and their evolution over time provides an insight into protein properties (e.g., stability). Sampling-based motion planning techniques like Rapidly Exploring Random Tree (RRT) can be used to find tunnels by sampling the corresponding configuration space. These methods can be easily adapted to operate with protein dynamics. The inner void space of proteins is very limited, which may decrease the ability of RRT to find a solution due to the narrow passage problem. In this paper, we propose to generate random samples using a Voronoi Diagram of the atoms. A subset of Voronoi vertices is dynamically maintained to support the generation of samples in promising regions inside the protein.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

20204 - Robotics and automatic control

Projekt

<a href="/cs/project/GA17-07690S" target="_blank" >GA17-07690S: Metody identifikace a vizualizace tunelů pro flexibilní ligandy v dynamických proteinech</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název statě ve sborníku

2017 11th International Workshop on Robot Motion and Control (RoMoCo)

ISBN

978-1-5386-3926-9

ISSN

—

e-ISSN

—

Počet stran výsledku

8

Strana od-do

185-192

Název nakladatele

IEEE

Místo vydání

Piscataway, NJ

Místo konání akce

Poznan

Datum konání akce

3. 7. 2017

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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