DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence

Coupling Between Hydrogen Atoms Transfer and Stacking Interaction in Adenine-Thymine/Guanine-Cytosine Complexes: A Theoretical Study

(2014) Giovanni Villani   JOURNAL OF PHYSICAL CHEMISTRY B

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

The oxidization potential of AA steps in single strand DNA oligomers

(2014) Amedeo Capobianco et al.   RSC Advances

Theoretical Study of the Protonation of the One-Electron-Reduced Guanine–Cytosine Base Pair by Water

(2013) Sodio C. N. Hsu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxidative Thymine Mutation in DNA: Water-Wire-Mediated Proton-Coupled Electron Transfer

(2013) Robert N. Barnett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Coherent states as consequences of keto-amino→ enol-imine hydrogen bond arrangements driven by quantum uncertainty limits on amino DNA protons

(2012) W. Grant Cooper   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical investigation of the proton transfer mechanism in guanine-cytosine and adenine-thymine base pairs

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

Hydrogen-Bonded Double-Proton Transfer in Five Guanine–Cytosine Base Pairs after Hydrogen Atom Addition

(2012) Yuexia Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the evolution of one-electron-oxidized deoxyguanosine in damaged DNA under physiological conditions: a DFT and ONIOM study on proton transfer and equilibrium

(2012) Annia Galano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic promotion effect of double proton transfer on conduction of DNA through improvement of transverse electronic communication of base pairs

(2011) Haiying Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen-Bonded Proton Transfer in the Protonated Guanine-Cytosine (GC+H)+Base Pair

(2011) Yuexia Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections

(2011) Céline Dupont et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxyl Radical (OH•) Reaction with Guanine in an Aqueous Environment: A DFT Study

(2011) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

(2011) Julian Garrec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combined effect of stacking and solvation on the spontaneous mutation in DNA

(2011) José P. Cerón-Carrasco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton-Coupled Electron Transfer in DNA on Formation of Radiation-Produced Ion Radicals

(2010) Anil Kumar et al.   CHEMICAL REVIEWS

Electron Attachment to a Hydrated DNA Duplex: The Dinucleoside Phosphate Deoxyguanylyl-3′,5′-Deoxycytidine

(2010) Jiande Gu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mutual Relationship between Stacking and Hydrogen Bonding in DNA. Theoretical Study of Guanine−Cytosine, Guanine−5-methylcytosine, and Their Dimers

(2010) Carles Acosta-Silva 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

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics

(2010) Al'ona Furmanchuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The catalytic effect of water on the keto–enol tautomerism. Pyruvate and acetylacetone: a computational challenge

(2010) Giuliano Alagona et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of nucleobase sequence on the proton-transfer reaction and stability of the guanine–cytosine base pair radical anion

(2010) Hsing-Yin Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks

(2009) Pierre-François Loos et al.   CHEMICAL PHYSICS LETTERS

Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA π-stack: A computational study

(2009) Monika Kobyłecka et al.   JOURNAL OF CHEMICAL PHYSICS

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

An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen Bonding

(2009) Adrià Gil et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling the Dissociative Hydrolysis of the Natural DNA Nucleosides

(2009) Jennifer L. Przybylski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer in Guanine−Cytosine Radical Anion Embedded in B-Form DNA

(2009) Hsing-Yin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Microhydration of the Guanine−Cytosine (GC) Base Pair in the Neutral and Anionic Radical States:  A Density Functional Study

(2008) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

3DNA: a versatile, integrated software system for the analysis, rebuilding and visualization of three-dimensional nucleic-acid structures

(2008) Xiang-Jun Lu et al.   Nature Protocols