Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119290" target="_blank" >RIV/61989592:15310/11:33119290 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00367779 RIV/60461373:22330/11:43891976
Result on the web
<a href="http://dx.doi.org/10.1021/jp202491J" target="_blank" >http://dx.doi.org/10.1021/jp202491J</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp202491J" target="_blank" >10.1021/jp202491J</a>
Alternative languages
Result language
angličtina
Original language name
Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface
Original language description
It has been demonstrated by molecular modeling and experiments that free nucleic acid bases form hydrogen-bonded complexes in vacuum but prefer pi-pi stacking in partially and fully solvated systems. Here we show using molecular dynamics simulations andmetadynamics that the addition of a surface (in this case a nanographene monolayer) reverts the situation from stacking back to hydrogen bonding. Watson-Crick as well as several non-Watson-Crick base pairs lying on a graphene surface are significantly more stable in a water environment than a pi-pi-pi stacked graphene-base-base assembly. It illustrates that the thermodynamics of nucleobase interactions results from a fine balance among hydrogen bonding, stacking, and solvation, and that these effects must be considered in molecular design.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
40
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
19455-19462
UT code for WoS article
000295546100001
EID of the result in the Scopus database
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