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Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F05%3A00021082" target="_blank" >RIV/61388963:_____/05:00021082 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study

  • Original language description

    Potential energy surfaces of monohydrated and dihydrated adenine...thymine and 9-methyladenine...1-methylthymine base pairs were examined by the molecular dynamics/quenching technique. The most stable and populated structures found were fully reoptimizedat the correlated ab initio level employing the resolution of identity Moller-Plesset method. We show that occurrence of water molecules and their gradually increasing number as well as the methylation of the bases favour stacked structures over the planar H-bonded ones.

  • Czech name

    Povrchy potenciální energie páru adenin-thymin v přítomnosti jedné a dvou molekul vody: studie na molekulově- mechanické a ab initio úrovni

  • Czech description

    Povrchy potenciální energie párů bází adenin...thymin a jejich methylovaných derivátů v přítomnosti jedné a dvou molekul vody byly studovány metodou molekulové dynamiky- quenchingu. Nejstabilnější struktury byly dále reoptimizovány na korelované ab initio úrovni. Rostoucí počet molekul rozpouštědla a methylace vedou k upřednostnění patrových struktur nad planárními vodíkově vázanými komplexy.

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

    2005

  • 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. B

  • ISSN

    1089-5647

  • e-ISSN

  • Volume of the periodical

    109

  • Issue of the periodical within the volume

    -

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    8

  • Pages from-to

    12206-12213

  • UT code for WoS article

  • EID of the result in the Scopus database