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

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About: MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 shortcomings and 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. 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 shortcomings and 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. (en)
Title	MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels (en)
skos:prefLabel	MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels (en)
skos:notation	RIV/00216224:14310/07:00022790!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GP305/06/P139), P(LC06030), P(LC512), Z(MSM0021622413), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	15
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Koča, Jaroslav Otyepka, Michal Petřek, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	434828
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/07:00022790
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	channels tunnels protein cavity (en)
http://linked.open.../riv/klicoveSlovo	channels tunnels protein cavity
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[D15772B8C71F]
http://linked.open...i/riv/nazevZdroje	Structure
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Biomolecular centre Center for biomolecules and complex molecular systems Flexibility, Solvation, and Drug Binding of Pharmacologically Active Enzymes Cytochromes P450
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Otyepka, Michal Petřek, Martin Košinová, Pavlína
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím Modulation of signalling and regulatory pathways in normal and cancer cells
issn	0969-2126
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels MOLE: A Voronoi Diagram-based Explorer of Molecular Channels, Pores and Tunnels

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