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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

  • Czech description

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

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

  • 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