Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues

0341004 - BFÚ 2010 RIV DE eng J - Journal Article
Šponer, Judit E. - Vázquez-Mayagoitia, Á. - Sumpter, B.G. - Leszczynski, J. - Šponer, Jiří - Otyepka, M. - Banáš, P. - Fuentes-Cabrera, M.
Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
Chemistry - A European Journal. Roč. 16, č. 10 (2010), s. 3057-3065. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT(CZ) LC06030; GA AV ČR(CZ) 1QS500040581; GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GA203/09/1476
Grant - others:GA MŠk(CZ) LC512; GA AV ČR(CZ) IAA400550701; GA ČR(CZ) GD203/09/H046
Program: LC; IA; GD
Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702
Keywords : quantum chemistry * base pairing * origin of life
Subject RIV: BO - Biophysics
Impact factor: 5.476, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0184121