Does the tautomeric status of the adenine bases change upon the dissociation of the A*·Asyn Topal–Fresco DNA mismatch? A combined QM and QTAIM atomistic insight

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

The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C*versaA*·C. A QM and QTAIM atomistic understanding

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

Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation

(2013) Alla G. Ponomareva et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

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

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

Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

(2013) Ol'ha O. Brovarets' et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach

(2013) Ol'ha O. Brovarets' et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Flexible are DNA Constituents? The Quantum-Mechanical Study

(2012) T. Yu. Nikolaienko 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

DNA Mismatch Synthesis Complexes Provide Insights into Base Selectivity of a B Family DNA Polymerase

(2012) Shuangluo Xia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

(2012) Alla G. Ponomareva 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

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

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

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

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

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

Repeat expansion disease: progress and puzzles in disease pathogenesis

(2010) Albert R. La Spada et al.   NATURE REVIEWS GENETICS

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

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

How strong is it? The interpretation of force and compliance constants as bond strength descriptors

(2008) Kai Brandhorst et al.   CHEMICAL SOCIETY REVIEWS

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