Finding Cavities in Molecule
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Finding Cavities in Molecule
Original language description
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
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
IN - Informatics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP202%2F10%2F1435" target="_blank" >GAP202/10/1435: Analysis and Visualization of Protein Structures</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů