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
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DOI - Digital Object Identifier
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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
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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
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
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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
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EID of the result in the Scopus database
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