Geometrical Detection of Pathways in Protein Structures Leading Among More Binding Sites

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F14%3A00074865" target="_blank" >RIV/00216224:14330/14:00074865 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Geometrical Detection of Pathways in Protein Structures Leading Among More Binding Sites

Popis výsledku v původním jazyce

In this paper, we present a novel algorithm for the detection of pathways connecting two or more specific user defined binding sites, which are deeply buried in a protein macromolecule. These pathways can play an important role in the protein reactivityand overall behavior. However, our new algorithm can be generalized and used for computation of pathways inside an arbitrary set of spheres in three-dimensional space, leading through an ordered set of user-defined sites. Our approach is based on the localized Voronoi diagram approach and the Delaunay triangulation. The greatest benefit of our approach is its independence on the size of the input data set. This is achieved by using only a subset of all atoms in the macromolecule in each phase. This substantially reduces the size of the processed space. The method can also be utilized for determination whether pathways wide and straight enough exist among determined binding sites.

Název v anglickém jazyce

Geometrical Detection of Pathways in Protein Structures Leading Among More Binding Sites

Popis výsledku anglicky

In this paper, we present a novel algorithm for the detection of pathways connecting two or more specific user defined binding sites, which are deeply buried in a protein macromolecule. These pathways can play an important role in the protein reactivityand overall behavior. However, our new algorithm can be generalized and used for computation of pathways inside an arbitrary set of spheres in three-dimensional space, leading through an ordered set of user-defined sites. Our approach is based on the localized Voronoi diagram approach and the Delaunay triangulation. The greatest benefit of our approach is its independence on the size of the input data set. This is achieved by using only a subset of all atoms in the macromolecule in each phase. This substantially reduces the size of the processed space. The method can also be utilized for determination whether pathways wide and straight enough exist among determined binding sites.

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

<a href="/cs/project/LG13010" target="_blank" >LG13010: Zastoupení ČR v European Research Consortium for Informatics and Mathematics</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název statě ve sborníku

BIOTECHNO 2014 : The Sixth International Conference on Bioinformatics, Biocomputational Systems and Biotechnologies

ISBN

9781612083353

ISSN

2308-4383

e-ISSN

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Počet stran výsledku

6

Strana od-do

93-98

Název nakladatele

IARIA XPS Press

Místo vydání

Chamonix/France

Místo konání akce

Chamonix, France

Datum konání akce

1. 1. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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