About: Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

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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	Photodynamical ab initio simulations of the relaxation paths for adenine, guanine, cytosine, thymine, and uracil are reported. The simulations are based on a complete nonadiabatic surface-hopping approach using multiconfigurational wave functions. All bases share the basic conversion mechanisms with a different complexity of the photodynamics observed for purine and pyrimidine bases. Purines have the simpliest deactivation mechanism leading along a diabatic .pipi.* path directly and without barrier to the conical intersection with the ground state. For pyrimidines, the dynamics starts in flatt regions of the .pi.pi. surface due to coupling of several states prohibiting a clear formation of a single reaction path. Thus, their photodynamics is much richer and includes also .pi.pi. states. Implications of these findings are discussed for identifying possible singlet/triplet transitions and concerning the photodynamics of substituted pyrimidines as candidates for alternative nucleobases. Photodynamical ab initio simulations of the relaxation paths for adenine, guanine, cytosine, thymine, and uracil are reported. The simulations are based on a complete nonadiabatic surface-hopping approach using multiconfigurational wave functions. All bases share the basic conversion mechanisms with a different complexity of the photodynamics observed for purine and pyrimidine bases. Purines have the simpliest deactivation mechanism leading along a diabatic .pipi.* path directly and without barrier to the conical intersection with the ground state. For pyrimidines, the dynamics starts in flatt regions of the .pi.pi. surface due to coupling of several states prohibiting a clear formation of a single reaction path. Thus, their photodynamics is much richer and includes also .pi.pi. states. Implications of these findings are discussed for identifying possible singlet/triplet transitions and concerning the photodynamics of substituted pyrimidines as candidates for alternative nucleobases. (en)
Title	Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases (en)
skos:prefLabel	Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases (en)
skos:notation	RIV/61388963:_____/10:00353300!RIV11-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	50
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Hobza, Pavel Nachtigallová, Dana Lischka, Hans
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	284678
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00353300
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nonadiabatic photodynamical simulation; ultrafast photodeactivation; ab-initio multireference methods (en)
http://linked.open.../riv/klicoveSlovo	ab-initio multireference methods nonadiabatic photodynamical simulation ultrafast photodeactivation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[3744573A57B9]
http://linked.open...i/riv/nazevZdroje	Proceedings of the National Academy of Sciences of the United States of America
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	107
http://linked.open...iv/tvurceVysledku	Aquino, A. J. A. Hobza, Pavel Lischka, Hans Nachtigallová, Dana Barbatti, M. Szymczak, J. J.
http://linked.open...ain/vavai/riv/wos	000285521500044
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0027-8424
number of pages	6 (xsd:int)

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