Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142596" target="_blank" >RIV/61989592:15310/12:33142596 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/61388963:_____/12:00384267
Výsledek na webu
<a href="http://dx.doi.org/10.1021/ja3028845" target="_blank" >http://dx.doi.org/10.1021/ja3028845</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ja3028845" target="_blank" >10.1021/ja3028845</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Popis výsledku v původním jazyce
Ab initio surface hopping dynamics calculations were performed to study the photophysical behavior of cytosine and guanine embedded in DNA using a quantum mechanical/molecular mechanics (QM/MM) approach. It was found that the decay rates of photo excitedcytosine and guanine were affected in a completely different way by the hydrogen bonding to the DNA environment. In case of cytosine, the geometrical restrictions exerted by the hydrogen bonds did not influence the relaxation time of cytosine significantly due to the generally small cytosine ring puckering required to access the crossing region between excited and ground state. On the contrary, the presence of hydrogen bonds significantly altered the photodynamics of guanine. The analysis of the dynamics indicates that the major contribution to the lifetime changes comes from the interstrand hydrogen, bonds. These bonds considerably restricted the out-of- plane motions of the NH2 group of guanine which are necessary for the ultrafast d
Název v anglickém jazyce
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Popis výsledku anglicky
Ab initio surface hopping dynamics calculations were performed to study the photophysical behavior of cytosine and guanine embedded in DNA using a quantum mechanical/molecular mechanics (QM/MM) approach. It was found that the decay rates of photo excitedcytosine and guanine were affected in a completely different way by the hydrogen bonding to the DNA environment. In case of cytosine, the geometrical restrictions exerted by the hydrogen bonds did not influence the relaxation time of cytosine significantly due to the generally small cytosine ring puckering required to access the crossing region between excited and ground state. On the contrary, the presence of hydrogen bonds significantly altered the photodynamics of guanine. The analysis of the dynamics indicates that the major contribution to the lifetime changes comes from the interstrand hydrogen, bonds. These bonds considerably restricted the out-of- plane motions of the NH2 group of guanine which are necessary for the ultrafast d
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2012
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of American Chemical Society
ISSN
0002-7863
e-ISSN
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Svazek periodika
134
Číslo periodika v rámci svazku
33
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
8
Strana od-do
13662-13669
Kód UT WoS článku
000307699000025
EID výsledku v databázi Scopus
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