The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation

Assessing the Importance of Proton Transfer Reactions in DNA

(2014) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses

(2014) Zahra Badri et al.   CRYSTAL GROWTH & DESIGN

Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure–activity relationships/tendencies in other 6′-derivatives

(2014) Ahmed A. El-Sayed et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The nature of the transition mismatches with Watson–Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem

(2014) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments

(2014) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes

(2014) Jörg Grunenberg et al.   Journal of Chemical Theory and Computation

Strength from Weakness: Conformational Divergence between Solid and Solution States of Substituted Cyclitols Facilitated by CH···O Hydrogen Bonding

(2014) Amol M. Vibhute et al.   JOURNAL OF ORGANIC CHEMISTRY

Does the G·G*synDNA mismatch containing canonical and rare tautomers of the guanine tautomerise through the DPT? A QM/QTAIM microstructural study

(2014) Ol'ha O. Brovarets’ et al.   MOLECULAR PHYSICS

A QM/QTAIM microstructural analysis of the tautomerisationviathe DPT of the hypoxanthine·adenine nucleobase pair

(2014) Ol'ha O. Brovarets’ et al.   MOLECULAR PHYSICS

DPT tautomerisation of the G·Asyn and A*·G*syn DNA mismatches: a QM/QTAIM combined atomistic investigation

(2014) Ol'ha O. Brovarets' et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How does the long G·G* Watson–Crick DNA base mispair comprising keto and enol tautomers of the guanine tautomerise? The results of a QM/QTAIM investigation

(2014) Ol'ha O. Brovarets' et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton-transfer in hydrogenated guanine–cytosine trimer neutral species, cations, and anions embedded in B-form DNA

(2014) Yuexia Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformation and physical properties of cycloisomaltooligosaccharides in aqueous solution

(2013) Shiho Suzuki et al.   CARBOHYDRATE POLYMERS

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

Structural, energetic and tautomeric properties of the T·T∗/T∗·T DNA mismatch involving mutagenic tautomer of thymine: A QM and QTAIM insight

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

Design of chemical glycosyl donors: does changing ring conformation influence selectivity/reactivity?

(2013) Hiroko Satoh et al.   CHEMICAL SOCIETY REVIEWS

Weak C–H···O and Dipole–Dipole Interactions as Driving Forces in Crystals of Fluorosubstituted Phenylboronic Catechol Esters

(2013) Izabela D. Madura et al.   CRYSTAL GROWTH & DESIGN

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

Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2′-deoxyuridine and the natural nucleoside 2′-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour

(2013) M. Alcolea Palafox   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

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

Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-fluorouracil and relationships with other 5-haloderivatives

(2013) S. Muñoz Freán et al.   JOURNAL OF MOLECULAR STRUCTURE

Hole Wave Functions and Transport with Deazaadenines Replacing Adenines in DNA

(2013) Alexander J. Breindel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxyanion Hole Stabilization by C–H···O Interaction in a Transition State—A Three-Point Interaction Model for Cinchona Alkaloid-Catalyzed Asymmetric Methanolysis of meso-Cyclic Anhydrides

(2013) Hui Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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

Are compliance constants ill-defined descriptors for weak interactions?

(2013) Jörg Grunenberg et al.   RSC Advances

Probing Minor Groove Hydrogen Bonding Interactions between RB69 DNA Polymerase and DNA

(2012) Shuangluo Xia et al.   BIOCHEMISTRY

Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C–H···O Hydrogen Bond

(2012) Sajesh P. Thomas et al.   CRYSTAL GROWTH & DESIGN

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

Tautomeric transitions of isocytosine isolated in argon and neon matrices induced by UV irradiation

(2012) Alexander Yu. Ivanov et al.   JOURNAL OF MOLECULAR STRUCTURE

Can a C–H···O Interaction Be a Determinant of Conformation?

(2012) Christopher R. Jones 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

Inositol phosphate-induced stabilization of inositol 1,3,4,5,6-pentakisphosphate 2-kinase and its role in substrate specificity

(2012) Varin Gosein et al.   PROTEIN SCIENCE

The Curious Chemical Biology of Cytosine: Deamination, Methylation,and Oxidation as Modulators of Genomic Potential

(2011) Christopher S. Nabel et al.   ACS Chemical Biology

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

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid- and Solid-States Studied by NMR Spectroscopy and Theoretical Calculations

(2011) Martin Dračínský et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

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

Pathways for Fluorescence Quenching in 2-Aminopurine π-Stacked with Pyrimidine Nucleobases

(2011) JingXin Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transient Hoogsteen base pairs in canonical duplex DNA

(2011) Evgenia N. Nikolova et al.   NATURE

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

Weak H-bonds. Comparisons of CH⋯O to NH⋯O in proteins and PH⋯N to direct P⋯N interactions

(2011) Steve Scheiner   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carbonaceous meteorites contain a wide range of extraterrestrial nucleobases

(2011) M. P. Callahan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Defining the hydrogen bond: An account (IUPAC Technical Report)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

Oxygen as a friend and enemy: How to combat the mutational potential of 8-oxo-guanine

(2010) Barbara van Loon et al.   DNA REPAIR

Characterizing the Strength of Individual Hydrogen Bonds in DNA Base Pairs

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

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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Characterization of DNA with 3-Deazaadenine and 3-Methyl-3-Deazaadenine Substitutions: The Effect of Placing a Hydrophobic Group in the Minor Groove of DNA

(2010) Manjori Ganguly et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Establishing, maintaining and modifying DNA methylation patterns in plants and animals

(2010) Julie A. Law et al.   NATURE REVIEWS GENETICS

Effect of Ring Size on Conformation and Biological Activity of Cyclic Cationic Antimicrobial Peptides

(2009) Masoud Jelokhani-Niaraki et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Red-Shifted Hydrogen Bonds and Blue-Shifted van der Waals Contact in the Standard Watson−Crick Adenine−Thymine Base Pair

(2009) Pan-Pan Zhou 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

Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives

(2009) M. Alcolea Palafox et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

A DFT study of uracil and 5-bromouracil in nanodroplets

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

The hydrogen bond

(2008) A.D. Buckingham et al.   CHEMICAL PHYSICS LETTERS

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

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