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Structural and energetic factors controlling the enantioselectivity of dinucleotide formation under prebiotic conditions
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SYSNO ASEP 0392589 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structural and energetic factors controlling the enantioselectivity of dinucleotide formation under prebiotic conditions Author(s) Šponer, Judit E. (BFU-R) RID, ORCID
Mládek, Arnošt (BFU-R)
Šponer, Jiří (BFU-R) RID, ORCIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 15, č. 17 (2013), s. 6235-6242Number of pages 8 s. Publication form Print - P Language eng - English Country GB - United Kingdom Keywords APPROXIMATE COULOMB POTENTIALS ; PEPTIDE-BOND FORMATION ; ZETA VALENCE QUALITY Subject RIV BO - Biophysics R&D Projects GAP208/10/2302 GA ČR - Czech Science Foundation (CSF) Institutional support BFU-R - RVO:68081707 CEZ AV0Z50040702 - BFU-R (2007-2013) UT WOS 000317012800013 DOI 10.1039/c3cp44156c Annotation Recently, it has been reported that the montmorillonite-catalyzed oligomerization of activated nucleotides exhibits remarkable enantioselectivity. In the current paper we investigate the structures and intrinsic energies of homochiral and heterochiral cyclic dinucleotides by means of accurate quantum chemical calculations in gas-phase and in bulk water. The steric effect of the clay is represented with geometrical constraints. Our computations reveal that the heterochiral dimer geometries are systematically less stable than their homochiral counterparts due to steric clashes inside the sugar-phosphate ring geometry. Thus we suggest that the homochiral selectivity observed in the cyclic dinucleotide formation in confined spaces may arise from the energetic destabilization of the heterochiral ring geometries as compared to their homochiral analogues Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2014
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