Is the DPT tautomerization of the long A·G Watson-Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question

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

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

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

(2013) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An innate twist between Crick's wobble and Watson-Crick base pairs

(2013) P. Ananth et al.   RNA

Are compliance constants ill-defined descriptors for weak interactions?

(2013) Jörg Grunenberg et al.   RSC Advances

How Flexible are DNA Constituents? The Quantum-Mechanical Study

(2012) T. Yu. Nikolaienko et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

The conformational flexibility of nucleic acid bases paired in gas phase: A Car-Parrinello molecular dynamics study

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

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

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

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

(2012) Boaz Galdino de Oliveira   PHYSICAL CHEMISTRY 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

Molecular electrostatic potentials of DNA base–base pairing and mispairing

(2011) Ivonne Otero-Navas et al.   JOURNAL OF MOLECULAR MODELING

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

Unique magnetic signatures of mismatched base pairs in DNA

(2010) Vadim Apalkov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points

(2010) Kai Brandhorst et al.   JOURNAL OF CHEMICAL PHYSICS

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

Electrical current through DNA containing mismatched base pairs

(2010) Neranjan Edirisinghe et al.   NANOTECHNOLOGY

Atomic resolution structure of CAG RNA repeats: structural insights and implications for the trinucleotide repeat expansion diseases

(2010) Agnieszka Kiliszek et al.   NUCLEIC ACIDS RESEARCH

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

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

Thermodynamics of G⋅A mispairs in DNA: Continuum electrostatic model

(2009) Julia Berashevich et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

A DNA Sensor for Sequencing and Mismatches Based on Electron Transport Through Watson–Crick and Non-Watson–Crick Base Pairs

(2008) Luis A. Jauregui et al.   IEEE SENSORS JOURNAL

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

Mismatched Base-Pair Simulations for ASFV Pol X/DNA Complexes Help Interpret Frequent G•G Misincorporation

(2008) Benedetta A. Sampoli Benítez et al.   JOURNAL OF MOLECULAR BIOLOGY

The reaction force and the transition region of a reaction

(2008) Alejandro Toro-Labbé et al.   JOURNAL OF MOLECULAR MODELING

Understanding how the replisome works

(2008) Kenneth J Marians   NATURE STRUCTURAL & MOLECULAR BIOLOGY