New path planning method for computation of constrained dynamic channels in proteins

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F11%3A00051905" target="_blank" >RIV/00216224:14330/11:00051905 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

New path planning method for computation of constrained dynamic channels in proteins

Popis výsledku v původním jazyce

Collision-free paths in the geometric model of a protein molecule reveal various dependencies between the structure of the molecule and its function. The paths which connect a biochemically important part of the protein molecule with the surface of the molecule can serve as egression or access paths for small molecules which react in the active site. The geometric method introduced in this paper is designed to compute such paths in the dynamic models of protein molecules. The paths have to satisfy additional constraints such as valid flow of time which allows us to distinguish between access and egression paths, minimum width and others. Possibly, the method may be used not only for protein molecules but also for similar environments with high densityof spherical obstacles. The method was tested on real protein data and the results indicate that if there is a path present, it is detected by our method.

Název v anglickém jazyce

New path planning method for computation of constrained dynamic channels in proteins

Popis výsledku anglicky

Collision-free paths in the geometric model of a protein molecule reveal various dependencies between the structure of the molecule and its function. The paths which connect a biochemically important part of the protein molecule with the surface of the molecule can serve as egression or access paths for small molecules which react in the active site. The geometric method introduced in this paper is designed to compute such paths in the dynamic models of protein molecules. The paths have to satisfy additional constraints such as valid flow of time which allows us to distinguish between access and egression paths, minimum width and others. Possibly, the method may be used not only for protein molecules but also for similar environments with high densityof spherical obstacles. The method was tested on real protein data and the results indicate that if there is a path present, it is detected by our method.

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

—

Projekt

<a href="/cs/project/LC06008" target="_blank" >LC06008: Centrum počítačové grafiky</a><br>

Návaznosti

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

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název statě ve sborníku

WSCG Full papers proceedings

ISBN

978-80-86943-83-1

ISSN

—

e-ISSN

—

Počet stran výsledku

8

Strana od-do

81-88

Název nakladatele

Union Agency

Místo vydání

Plzeň

Místo konání akce

Plzeň

Datum konání akce

1. 1. 2011

Typ akce podle státní příslušnosti

CST - Celostátní akce

Kód UT WoS článku

—