Finding Cavities in Molecule

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F12%3A43915229" target="_blank" >RIV/49777513:23520/12:43915229 - 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

Finding Cavities in Molecule

Popis výsledku v původním jazyce

In recent years, biochemistry is gaining more and more attention. The research involves analysis of large molecules, such as proteins. One of many properties we can study are molecular cavities, where cavity is understood as a free space inside a molecule. As we are usually interested only in a certain subset of cavities, the common approach is to use a spherical probe of a given radius to find the cavities. The probe can be imagined as a sphere which we try to slip through the molecule. In this paper we discuss an algorithm to find inner cavities in a molecule for a given size of the probe. The algorithm has a preprocessing stage where an additively weighted Voronoi diagram of a molecule is computed. This diagram is then used to accomplish the task offinding cavities for varying probe sizes. The algorithm presented proved to be very fast for a probe with a variable size. The implementation shows it is able to operate in real-time even on large structures, such as the Thermus Thermoph

Název v anglickém jazyce

Finding Cavities in Molecule

Popis výsledku anglicky

In recent years, biochemistry is gaining more and more attention. The research involves analysis of large molecules, such as proteins. One of many properties we can study are molecular cavities, where cavity is understood as a free space inside a molecule. As we are usually interested only in a certain subset of cavities, the common approach is to use a spherical probe of a given radius to find the cavities. The probe can be imagined as a sphere which we try to slip through the molecule. In this paper we discuss an algorithm to find inner cavities in a molecule for a given size of the probe. The algorithm has a preprocessing stage where an additively weighted Voronoi diagram of a molecule is computed. This diagram is then used to accomplish the task offinding cavities for varying probe sizes. The algorithm presented proved to be very fast for a probe with a variable size. The implementation shows it is able to operate in real-time even on large structures, such as the Thermus Thermoph

Druh

O - Ostatní výsledky

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

<a href="/cs/project/GAP202%2F10%2F1435" target="_blank" >GAP202/10/1435: Analýza a vizualizace proteinových struktur</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2012

Kód důvěrnosti údajů

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