About: MOLE 2.0: advanced approach for analysis of biomacromolecular channels

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

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.jcheminf.com/content/5/1/39
Description	Background Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e.g., in molecular recognition and enzyme substrate specificity. Results We present an advanced software tool entitled MOLE 2.0, which has been designed to analyze molecular channels and pores. Benchmark tests against other available software tools showed that MOLE 2.0 is by comparison quicker, more robust and more versatile. As a new feature, MOLE 2.0 estimates physicochemical properties of the identified channels, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability. We also assessed the variability in physicochemical properties of eighty X-ray structures of two members of the cytochrome P450 superfamily. Conclusion Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels. Background Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e.g., in molecular recognition and enzyme substrate specificity. Results We present an advanced software tool entitled MOLE 2.0, which has been designed to analyze molecular channels and pores. Benchmark tests against other available software tools showed that MOLE 2.0 is by comparison quicker, more robust and more versatile. As a new feature, MOLE 2.0 estimates physicochemical properties of the identified channels, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability. We also assessed the variability in physicochemical properties of eighty X-ray structures of two members of the cytochrome P450 superfamily. Conclusion Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels. (en)
Title	MOLE 2.0: advanced approach for analysis of biomacromolecular channels MOLE 2.0: advanced approach for analysis of biomacromolecular channels (en)
skos:prefLabel	MOLE 2.0: advanced approach for analysis of biomacromolecular channels MOLE 2.0: advanced approach for analysis of biomacromolecular channels (en)
skos:notation	RIV/00216224:14740/13:00066334!RIV14-MSM-14740___
http://linked.open...avai/predkladatel	Středoevropský technologický institut
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GBP208/12/G016), P(GD301/09/H004), P(GPP303/12/P019), S
http://linked.open...iv/cisloPeriodika	39
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Pravda, Lukáš Koča, Jaroslav Sehnal, David Svobodová Vařeková, Radka Ionescu, Crina-Maria
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 / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	89281
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066334
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Channels; Tunnels; Pores; Protein structures; Cytochrome P450; CAM; BM3 (en)
http://linked.open.../riv/klicoveSlovo	Cytochrome P450 Tunnels CAM BM3 Channels Pores Protein structures
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[23D27799507C]
http://linked.open...i/riv/nazevZdroje	Journal of Cheminformatics
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment Central european institute of technology Regional Centre of Advanced Technologies and Materials Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Research team development of the Regional Centre of Advanced Technologies and Materials Mechanism of ligand access/egress to/from active site of microsomal drug-metabolising cytochromes P450
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	5
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Otyepka, Michal Berka, Karel Ionescu, Crina-Maria Sehnal, David Svobodová Vařeková, Radka Banáš, Pavel Navrátilová, Veronika Pravda, Lukáš
http://linked.open...ain/vavai/riv/wos	000324125500001
issn	1758-2946
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1186/1758-2946-5-39
http://localhost/t...ganizacniJednotka	14740

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