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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F05%3A00021082%21RIV06-MSM-61388963
rdf:type
n10:Vysledek skos:Concept
dcterms: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. 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. 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.
dcterms: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 Povrchy potenciální energie páru adenin-thymin v přítomnosti jedné a dvou molekul vody: studie na molekulově- mechanické a ab initio úrovni 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
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 Povrchy potenciální energie páru adenin-thymin v přítomnosti jedné a dvou molekul vody: studie na molekulově- mechanické a ab initio úrovni
skos:notation
RIV/61388963:_____/05:00021082!RIV06-MSM-61388963
n3:strany
12206;12213
n3:aktivita
n7:Z n7:P
n3:aktivity
P(GA203/05/0009), P(KJB400550518), P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
-
n3:dodaniDat
n8:2006
n3:domaciTvurceVysledku
n9:2932016 n9:2413515 n9:9496289 n9:1890646
n3:druhVysledku
n17:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
537230
n3:idVysledku
RIV/61388963:_____/05:00021082
n3:jazykVysledku
n16:eng
n3:klicovaSlova
nucleic acid bases; hydration; stacking
n3:klicoveSlovo
n15:nucleic%20acid%20bases n15:hydration n15:stacking
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[A32C59D35129]
n3:nazevZdroje
Journal of Physical Chemistry. B
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n6:KJB400550518 n6:LC512 n6:GA203%2F05%2F0009
n3:rokUplatneniVysledku
n8:2005
n3:svazekPeriodika
109
n3:tvurceVysledku
Zendlová, Lucie Řeha, David Kabeláč, Martin Hobza, Pavel
n3:zamer
n12:AV0Z40550506
s:issn
1089-5647
s:numberOfPages
8