About: Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry

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About: Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. (en) 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. (cs)
Title	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 (cs) Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry (en)
skos:prefLabel	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 (cs) Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry (en)
skos:notation	RIV/61388963:_____/07:00090956!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany	075104;1
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Sedlák, Robert Hobza, Pavel Jurečka, Petr
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	416206
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/07:00090956
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nucleic acid base pairs; interaction energy decomposition; dispersion interactions (en)
http://linked.open.../riv/klicoveSlovo	interaction energy decomposition dispersion interactions nucleic acid base pairs
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[AC08EC97BA7F]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (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
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	127
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Sedlák, Robert Jurečka, Petr
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	0021-9606
number of pages	3 (xsd:int)

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