Towards True DNA Base Stacking Energies: MP2, CCSD(T) and Complete Basis Set Calculations.

Result code in IS VaVaI

RIV/61388955:_____/02:54020121 - isvavai.cz

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Towards True DNA Base Stacking Energies: MP2, CCSD(T) and Complete Basis Set Calculations.

Original language description

Stacking energies in low-energy geometries of pyrimidine, uracil, cytosine, and guanine homodimers were determined by the MP2 and CCSD(T) calculations utilizing a wide range of split-valence, correlation-consistent, and bond-functions basis sets. The CBSMP2 calculations and the CCSD(T) correction, when taken together, bring only marginal changes to the relative stability of H- bonded and stacked base pairs, with a slight shift of ca. 1 kcal/mol in tavor of H- bonding.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

LN00A032: Structure and dynamics of complex molecular systems and biomolecules

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

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Volume of the periodical

124

Issue of the periodical within the volume

N/A

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

11802-11808

UT code for WoS article

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EID of the result in the Scopus database

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