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

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

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

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

A rule of seven in Watson-Crick base-pairing of mismatched sequences

(2012) Ibrahim I Cisse et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

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

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

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

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

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

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

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