The nature of the transition mismatches with Watson-Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem.
作者： Ol’ha O. Brovarets’ , Dmytro M. Hovorun
DOI: 10.1080/07391102.2014.924879
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摘要: This study provides the first accurate investigation of tautomerization biologically important guanine*·thymine (G*·T) DNA base mispair with Watson–Crick geometry, involving enol mutagenic tautomer G and keto T, into G·T* (∆G = .99 kcal mol−1, population = 15.8% obtained at MP2 level quantum-mechanical theory in continuum e = 4), formed by T base, using DFT methods vacuum weakly polar medium (e = 4), characteristic for hydrophobic interfaces specific protein–nucleic acid interactions. We were able to show that G*·T↔G·T* occurs through asynchronous concerted double proton transfer along two antiparallel O6H···O4 N1···HN3 H-bonds is assisted third N2H···O2 H-bond, exists entire reaction pathway. The results indicate stable from thermodynamic po...
sci-hub.se 参考文章(100)
Hrant P. Hratchian, H. Bernhard Schlegel, Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces Theory and Applications of Computational Chemistry#R##N#The First Forty Years. pp. 195- 249 ,(2005) , 10.1016/B978-044451719-7/50053-6
Wolfram Siede, Graham C. Walker, Errol C. Friedberg, DNA Repair and Mutagenesis ,(2006)
O.O. Brovarets, I.M. Kolomiets, D.M. Hovoru, Elementary Molecular Mechanisms of the Spontaneous Point Mutations in DNA: A Novel Quantum-Chemical Insight into the Classical Understanding InTech. ,(2012) , 10.5772/35743
Per-Olov Löwdin, Quantum Genetics and the Aperiodic Solid. Some Aspects on the Biological Problems of Heredity, Mutations, Aging, and Tumors in View of the Quantum Theory of the DNA Molecule Advances in Quantum Chemistry. ,vol. 2, pp. 213- 360 ,(1966) , 10.1016/S0065-3276(08)60076-3
R VONBORSTEL, Origins of spontaneous base substitutions☆ Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis. ,vol. 307, pp. 131- 140 ,(1994) , 10.1016/0027-5107(94)90285-2
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Wolfram Saenger, Principles of Nucleic Acid Structure ,(1983)
F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
I. Mata, I. Alkorta, E. Espinosa, E. Molins, Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields Chemical Physics Letters. ,vol. 507, pp. 185- 189 ,(2011) , 10.1016/J.CPLETT.2011.03.055
Al'ona Furmanchuk, Olexandr Isayev, Leonid Gorb, Oleg V Shishkin, Dmytro M Hovorun, Jerzy Leszczynski, None, Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Physical Chemistry Chemical Physics. ,vol. 13, pp. 4311- 4317 ,(2011) , 10.1039/C0CP02177F