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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues
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SYSNO ASEP 0341004 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues Author(s) Šponer, Judit E. (BFU-R) RID, ORCID
Vázquez-Mayagoitia, Á. (US)
Sumpter, B.G. (US)
Leszczynski, J. (US)
Šponer, Jiří (BFU-R) RID, ORCID
Otyepka, M. (CZ)
Banáš, P. (CZ)
Fuentes-Cabrera, M. (US)Number of authors 8 Source Title Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 16, č. 10 (2010), s. 3057-3065Number of pages 9 s. Language eng - English Country DE - Germany Keywords quantum chemistry ; base pairing ; origin of life Subject RIV BO - Biophysics R&D Projects LC06030 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) 1QS500040581 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400040802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA203/09/1476 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) UT WOS 000275943400013 DOI 10.1002/chem.200902068 Annotation Recent experimental studies on the Watson-Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the constituent bases might be related to the duplex stabilities measured in solution. Herein we use high-level quantum chemical calculations and molecular dynamics simulations to evaluate the base pairing and stacking interactions of seven selected base pairs, which are common in that they are stabilized by two N_H...O hydrogen bonds separated by one N_H...N hydrogen bond. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2010
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