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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00090956%21RIV08-AV0-61388963
rdf:type
skos:Concept n17:Vysledek
dcterms:description
Poruchové energie prvního a druhého řádu pro vodíkově vázané a patrové struktury párů bazí nukleových kyselin v krystalových geometriích vzatých z DNA byly získány pomocí metody DFT-SAPT. Větší část stabilizační energie pochází z elektrostatické a indukční interakce. Celková E(1) energie pro oba páry je však podobná, což platí i pro disperzní energii. First- and second-order perturbation energies for H-bonded and stacked structures of nucleic acid base pairs in DNA crystal geometries were determined using the density functional theory symmetry adapted perturbation treatment method. Considerably larger stabilization of the former pairs is due to electrostatic and induction energies. Total E(1) energies for both pairs are, however, similar and the same is true for dispersion energy. First- and second-order perturbation energies for H-bonded and stacked structures of nucleic acid base pairs in DNA crystal geometries were determined using the density functional theory symmetry adapted perturbation treatment method. Considerably larger stabilization of the former pairs is due to electrostatic and induction energies. Total E(1) energies for both pairs are, however, similar and the same is true for dispersion energy.
dcterms:title
Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry DFT-SAPT energetická dekompozice pro báze nukleových kyselin z krystalových geometrií vzatých z DNA
skos:prefLabel
DFT-SAPT energetická dekompozice pro báze nukleových kyselin z krystalových geometrií vzatých z DNA Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry
skos:notation
RIV/61388963:_____/07:00090956!RIV08-AV0-61388963
n4:strany
075104;1
n4:aktivita
n11:P n11:Z
n4:aktivity
P(GA203/05/0009), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n4:cisloPeriodika
7
n4:dodaniDat
n14:2008
n4:domaciTvurceVysledku
n12:2401312 n12:2932016 n12:3843912
n4:druhVysledku
n7:J
n4:duvernostUdaju
n15:S
n4:entitaPredkladatele
n8:predkladatel
n4:idSjednocenehoVysledku
416206
n4:idVysledku
RIV/61388963:_____/07:00090956
n4:jazykVysledku
n18:eng
n4:klicovaSlova
nucleic acid base pairs; interaction energy decomposition; dispersion interactions
n4:klicoveSlovo
n6:dispersion%20interactions n6:interaction%20energy%20decomposition n6:nucleic%20acid%20base%20pairs
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[AC08EC97BA7F]
n4:nazevZdroje
Journal of Chemical Physics
n4:obor
n13:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
3
n4:projekt
n9:GA203%2F05%2F0009 n9:LC512
n4:rokUplatneniVysledku
n14:2007
n4:svazekPeriodika
127
n4:tvurceVysledku
Jurečka, Petr Hobza, Pavel Sedlák, Robert
n4:zamer
n16:AV0Z40550506 n16:MSM6198959216
s:issn
0021-9606
s:numberOfPages
3