Počet záznamů: 1
Conformational energies of DNA sugar-phosphate backbone: Reference QM calculations and a comparison with density functional theory and molecular mechanics
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SYSNO ASEP 0356082 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Conformational energies of DNA sugar-phosphate backbone: Reference QM calculations and a comparison with density functional theory and molecular mechanics Tvůrce(i) Mládek, Arnošt (BFU-R)
Šponer, Judit E. (BFU-R) RID, ORCID
Jurečka, P. (CZ)
Banáš, P. (CZ)
Otyepka, M. (CZ)
Svozil, D. (CZ)
Šponer, Jiří (BFU-R) RID, ORCIDCelkový počet autorů 7 Zdroj.dok. Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 12 (2010), s. 3817-3835Poč.str. 19 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova intramolecular hydrogen-bonds ; main-group thermochemistry ; set superposition error Vědní obor RIV BO - Biofyzika CEP IAA400040802 GA AV ČR - Akademie věd GA203/09/1476 GA ČR - Grantová agentura ČR GAP208/10/2302 GA ČR - Grantová agentura ČR CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) UT WOS 000285217000018 DOI https://doi.org/10.1021/ct1004593 Anotace 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 R/γ torsion angles in the g+/t region, and 3 real noncanonical γ-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 a phosphodiester bond (SPSOM model). To get the conformation of the studied system fully under control, for each calculation we have frozen majority of the dihedral angles to their target values. CCSD(T) energies extrapolated to the complete basis set were utilized as reference values. Pracoviště Biofyzikální ústav Kontakt Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Rok sběru 2011
Počet záznamů: 1