Conformational Energies of DNA Sugar Phosphate Backbone: Reference QM Calculations and a Comparison with Density Functional Theory and Molecular Mechanics

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F10%3A00046151" target="_blank" >RIV/00216224:14310/10:00046151 - isvavai.cz</a>
Alternative codes found
RIV/68081707:_____/10:00356082 RIV/61989592:15310/10:10215631
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Conformational Energies of DNA Sugar Phosphate Backbone: Reference QM Calculations and a Comparison with Density Functional Theory and Molecular Mechanics
Original language description
The study investigates electronic structure and gas-phase energetics of the DNA sugar-phosphate backbone via advanced quantum chemical (QM) methods. The analysis has been carried out on biologically relevant backbone conformations composed of 11 canonical BI-DNA structures, 8 pathological structures with alpha/gamma torsion angles in the g+/t region, and 3 real noncanonical gamma-trans structures occurring in the loop region of guanine quadruplex DNA. The influence of backbone conformation on the intrinsic energetics was primarily studied using a model system consisting of two sugar moieties linked together via phosphodiester bond (SPSOM model). In order to get conformation of the studied system fully under control, for each calculation we have frozenmajority of the dihedral angles to their target values. CCSD(T) energies extrapolated to the complete basis set were utilized as reference values.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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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)

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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