Why the tautomerization of the G·C Watson–Crick base pairviathe DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis

The physico-chemical mechanism of the tautomerisation via the DPT of the long Hyp∗·Hyp Watson–Crick base pair containing rare tautomer: A QM and QTAIM detailed look

(2013) Ol’ha O. Brovarets’ et al.   CHEMICAL PHYSICS LETTERS

Can tautomerization of the A·T Watson–Crick base pairviadouble proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis

(2013) Ol’ha O. Brovarets et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study

(2013) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

DPT tautomerization of the long A∙A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation

(2013) Ol’ha O. Brovarets’ et al.   JOURNAL OF MOLECULAR MODELING

Perspectives on the reaction force constant

(2013) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

The physico-chemical “anatomy” of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectives

(2013) Ol’ha O. Brovarets’ et al.   JOURNAL OF MOLECULAR MODELING

Can DNA-binding proteins of replisome tautomerize nucleotide bases?Ab initiomodel study

(2012) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis

(2012) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical investigation of the proton transfer mechanism in guanine-cytosine and adenine-thymine base pairs

(2012) Shiyan Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical investigation of hydrogen atom transfer in the hydrated C–G base pair

(2012) Giovanni Villani   MOLECULAR PHYSICS

The reaction force constant: an indicator of the synchronicity in double proton transfer reactions

(2012) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules

(2012) Tymofii Yu. Nikolaienko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

(2012) José P. Cerón-Carrasco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rate and molecular spectrum of spontaneous mutations in the bacterium Escherichia coli as determined by whole-genome sequencing

(2012) H. Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

(2012) José P. Cerón-Carrasco et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

Influence of Mg2+ on the Guanine-Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer

(2011) José P. Cerón-Carrasco et al.   CHEMPHYSCHEM

Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective

(2011) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen-Bonded Proton Transfer in the Protonated Guanine-Cytosine (GC+H)+Base Pair

(2011) Yuexia Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

IR Vibrational spectra of H-bonded complexes of adenine, 2-aminopurine and 2-aminopurine+ with cytosine and thymine: Quantum-chemical study

(2011) O. O. Brovarets’ et al.   OPTICS AND SPECTROSCOPY

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration

(2011) Al'ona Furmanchuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined effect of stacking and solvation on the spontaneous mutation in DNA

(2011) José P. Cerón-Carrasco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural evidence for the rare tautomer hypothesis of spontaneous mutagenesis

(2011) W. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Replication infidelity via a mismatch with Watson–Crick geometry

(2011) Katarzyna Bebenek et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Single-Molecule Studies of the Replisome

(2010) Antoine M. van Oijen et al.   Annual Review of Biophysics

Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity

(2010) Yasuyuki Nakanishi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tautomeric Equilibrium of Uracil and Thymine in Model Protein−Nucleic Acid Contacts. Spectroscopic and Quantum Chemical Approach

(2010) Svitlana P. Samijlenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Investigation of Hydrogen Atom Transfer in the Cytosine-Guanine Base Pair and Its Coupling with Electronic Rearrangement. Concerted vs Stepwise Mechanism

(2010) Giovanni Villani   JOURNAL OF PHYSICAL CHEMISTRY B

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

(2009) Toru Matsui et al.   CHEMICAL PHYSICS LETTERS

Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions

(2009) Toru Matsui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Kinetic Simulation of Gas-Phase Experiments: Tautomerization of Cytosine and Guanine

(2009) Dmytro Kosenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer in Guanine−Cytosine Radical Anion Embedded in B-Form DNA

(2009) Hsing-Yin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

Understanding how the replisome works

(2008) Kenneth J Marians   NATURE STRUCTURAL & MOLECULAR BIOLOGY