MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F07%3A00022790" target="_blank" >RIV/00216224:14310/07:00022790 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/07:00004582
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels
Original language description
We have developed a new algorithm, MOLE, for the rapid, fully automated location and characterization of molecular channels. This algorithm has been made freely available on the Internet (http://mole.chemi.muni.cz), and overcomes many of the shortcomingsand limitations of the recently developed CAVER software. The core of our MOLE algorithm is a Dijkstra's path search algorithm, which is applied to a Voronoi mesh. Tests on a wide variety of biomolecular systems including gramicidine, acetylcholinesterase, potassium channels, DNA quadruplexes, ribozymes and large ribosomal subunit have demonstrated that the MOLE algorithm performs well. MOLE is thus a powerful tool for exploring large molecular channels, complex networks of channels and molecular dynamics trajectories in which analysis of a large number of snapshots is required.
Czech name
MOLE: Program pro analýzu molekulových tunelů
Czech description
MOLE: Program pro analýzu molekulových tunelů

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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