About: Hydration of the CDK2 active site. Molecular dynamics study.

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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)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The structural, dynamical, and functional importance of water molecules for biomolecular structure and recognition is well-known. Water contributes significantly to the stability of biomacromolecules and plays a crucial role in molecular association. X-ray crystallography, NMR spectroscopy, and neutron diffraction are typical experimental methods to analyze presence of water molecules at atomic level. In absence of high-resolution experimental data, theoretical studies, such as molecular dynamics simulations, represent complementary methods to locate water positions and understand the dynamics and energetics of these water molecules. Water molecules behavior based on results of molecular dynamics simulations of the enzyme cyclin-dependent kinase cdk2 and its complexes with natural substrate (ATP) and two inhibitors (roscovitine, isopentenyladenine) was discussed. Enzyme cdk2 plays an important role in the cell cycle. The inhibitors of this enzyme are potential anticancer therapeutics. The results of M The structural, dynamical, and functional importance of water molecules for biomolecular structure and recognition is well-known. Water contributes significantly to the stability of biomacromolecules and plays a crucial role in molecular association. X-ray crystallography, NMR spectroscopy, and neutron diffraction are typical experimental methods to analyze presence of water molecules at atomic level. In absence of high-resolution experimental data, theoretical studies, such as molecular dynamics simulations, represent complementary methods to locate water positions and understand the dynamics and energetics of these water molecules. Water molecules behavior based on results of molecular dynamics simulations of the enzyme cyclin-dependent kinase cdk2 and its complexes with natural substrate (ATP) and two inhibitors (roscovitine, isopentenyladenine) was discussed. Enzyme cdk2 plays an important role in the cell cycle. The inhibitors of this enzyme are potential anticancer therapeutics. The results of M (en)
Title	Hydration of the CDK2 active site. Molecular dynamics study. Hydration of the CDK2 active site. Molecular dynamics study. (en)
skos:prefLabel	Hydration of the CDK2 active site. Molecular dynamics study. Hydration of the CDK2 active site. Molecular dynamics study. (en)
skos:notation	RIV/00216224:14310/02:00007227!RIV/2003/MSM/143103/N
http://linked.open.../vavai/riv/strany	PC439
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 143100005)
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Koča, Jaroslav Kříž, Zdeněk
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
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	648101
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/02:00007227
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular dynamics, hydration, cyclin dependent kinase, (en)
http://linked.open.../riv/klicoveSlovo	Molecular dynamics hydration cyclin dependent kinase
http://linked.open...ontrolniKodProRIV	[3E8EC26CB115]
http://linked.open...v/mistoKonaniAkce	Lugano - Svycarsko
http://linked.open...i/riv/mistoVydani	ETH Zurich
http://linked.open...i/riv/nazevZdroje	Watoc'02 Book of Abstracts
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Otyepka, Michal Kříž, Zdeněk
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2002-08-04 (xsd:date)
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20143100005
number of pages	1 (xsd:int)
http://purl.org/ne...btex#hasPublisher	WATOC'02
http://localhost/t...ganizacniJednotka	14310

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