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

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

Intramolecular CH…O Hydrogen Bonds in the AI and BI DNA-like Conformers of Canonical Nucleosides and their Watson-Crick Pairs. Quantum Chemical and AIM Analysis

(2012) Yevgen P. Yurenko et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

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

Exploring the common molecular basis for the universal DNA mutation bias: Revival of Löwdin mutation model

(2011) Liang-Yu Fu et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Theoretical investigation of the hydrogen atom transfer in the hydrated A–T base pair

(2011) Giovanni Villani   CHEMICAL PHYSICS

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

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

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

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

Characterizing the Strength of Individual Hydrogen Bonds in DNA Base Pairs

(2010) Halina Szatyłowicz et al.   Journal of Chemical Information and Modeling

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

Theoretical investigation of hydrogen atom transfer in the adenine–thymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism

(2010) Giovanni Villani   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-bond strengths by magnetically induced currents

(2010) Heike Fliegl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Organization of DNA Replication

(2010) V. O. Chagin et al.   Cold Spring Harbor Perspectives in Biology

Electron density analysis of tautomeric mechanisms of adenine, thymine and guanine and the pairs of thymine with adenine or guanine

(2009) Luis Mejía-Mazariegos et al.   CHEMICAL PHYSICS LETTERS

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

(2009) José P. Cerón-Carrasco et al.   CHEMICAL PHYSICS LETTERS

On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster

(2009) Victor I. Danilov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

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

Trans Hoogsteen/Sugar Edge Base Pairing in RNA. Structures, Energies, and Stabilities from Quantum Chemical Calculations

(2009) Arnošt Mládek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A DFT study of uracil and 5-bromouracil in nanodroplets

(2009) Tanja van Mourik et al.   THEORETICAL CHEMISTRY ACCOUNTS

Thermally induced double proton transfer in GG and wobble GT base pairs: A possible origin of the mutagenic guanine

(2008) Adchara Padermshoke et al.   CHEMICAL PHYSICS LETTERS

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

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil-The reaction force perspective

(2008) Al Mokhtar Lamsabhi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cu2+/+Cation Coordination to Adenine−Thymine Base Pair. Effects on Intermolecular Proton-Transfer Processes

(2008) Marc Noguera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Replisome dynamics and use of DNA trombone loops to bypass replication blocks

(2008) Nina Y. Yao et al.   Molecular BioSystems

Ab Initio Comprehensive Conformational Analysis of 2‘-Deoxyuridine, the Biologically Significant DNA Minor Nucleoside, and Reconstruction of Its Low-Temperature Matrix Infrared Spectrum

(2007) Yevgen P. Yurenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B