About: Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study

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About: Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Potential energy surfaces of monohydrated and dihydrated adenine...thymine and 9-methyladenine...1-methylthymine base pairs were examined by the molecular dynamics/quenching technique. The most stable and populated structures found were fully reoptimized at the correlated ab initio level employing the resolution of identity Moller-Plesset method. We show that occurrence of water molecules and their gradually increasing number as well as the methylation of the bases favour stacked structures over the planar H-bonded ones. Potential energy surfaces of monohydrated and dihydrated adenine...thymine and 9-methyladenine...1-methylthymine base pairs were examined by the molecular dynamics/quenching technique. The most stable and populated structures found were fully reoptimized at the correlated ab initio level employing the resolution of identity Moller-Plesset method. We show that occurrence of water molecules and their gradually increasing number as well as the methylation of the bases favour stacked structures over the planar H-bonded ones. (en) Povrchy potenciální energie párů bází adenin...thymin a jejich methylovaných derivátů v přítomnosti jedné a dvou molekul vody byly studovány metodou molekulové dynamiky- quenchingu. Nejstabilnější struktury byly dále reoptimizovány na korelované ab initio úrovni. Rostoucí počet molekul rozpouštědla a methylace vedou k upřednostnění patrových struktur nad planárními vodíkově vázanými komplexy. (cs)
Title	Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study (en) Povrchy potenciální energie páru adenin-thymin v přítomnosti jedné a dvou molekul vody: studie na molekulově- mechanické a ab initio úrovni (cs)
skos:prefLabel	Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study (en) Povrchy potenciální energie páru adenin-thymin v přítomnosti jedné a dvou molekul vody: studie na molekulově- mechanické a ab initio úrovni (cs)
skos:notation	RIV/61388963:_____/05:00021082!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany	12206;12213
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(KJB400550518), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Zendlová, Lucie Řeha, David Hobza, Pavel Kabeláč, 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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	537230
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/05:00021082
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nucleic acid bases; hydration; stacking (en)
http://linked.open.../riv/klicoveSlovo	nucleic acid bases hydration stacking
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A32C59D35129]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs Influence of the Enviroment on the Stability and Geometry of DNA Building Blocks
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kabeláč, Martin Řeha, David Zendlová, Lucie
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1089-5647
number of pages	8 (xsd:int)

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