Theoretical thermodynamic study of the adenine-thymine tautomeric equilibrium: Electronic structure calculations and steered molecular dynamic simulations

Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases

(2017) S. Tolosa et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

(2016) S. Tolosa et al.   THEORETICAL CHEMISTRY ACCOUNTS

How many tautomerization pathways connect Watson–Crick-like G*·T DNA base mispair and wobble mismatches?

(2015) Ol’ha O. Brovarets’ et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Visualizing transient Watson–Crick-like mispairs in DNA and RNA duplexes

(2015) Isaac J. Kimsey et al.   NATURE

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

(2015) José P. Cerón-Carrasco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling proton tunnelling in the adenine–thymine base pair

(2015) A. D. Godbeer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tautomeric transition between wobble A·C DNA base mispair and Watson–Crick-like A·C* mismatch: microstructural mechanism and biological significance

(2015) Ol'ha O. Brovarets' et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the Importance of Proton Transfer Reactions in DNA

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

Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

(2014) S. Tolosa et al.   RSC Advances

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

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

(2012) Shiyan Xiao et al.   JOURNAL OF 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

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA

(2010) Jacqueline C. Hargis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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 adenine–thymine base pair and its coupling with the electronic rearrangement. Concerted vs. stepwise mechanism

(2010) Giovanni Villani   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron density analysis of tautomeric mechanisms of adenine, thymine and guanine and the pairs of thymine with adenine or guanine

(2009) Luis Mejía-Mazariegos et al.   CHEMICAL PHYSICS LETTERS

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

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations

(2009) Attila Bende   THEORETICAL CHEMISTRY ACCOUNTS

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

(2008) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY