Gas-phase studies concerning interactions between neutral or charged species in molecular
clusters allow for the investigation of the forces which govern structures and reaction …

Conspectus Although engineered by millions of years of evolution, the cellular machinery is
not flawless, and errors regularly appear during DNA replication. The subsequent alteration …

The energetic provisions for Löwdin's DNA mutational mechanism (Löwdin, PO Rev. Mod.
Phys. 1963, 35, 724) of the formation of substitution DNA mutations were investigated for the …

The results of a comprehensive study on the double-proton transfer in Adenine− Thymine
(AT) and Guanine− Cytosine (GC) base pairs at room temperature in gas phase and with the …

Trying to answer the question posed in the title, we have carried out a detailed theoretical
investigation of the biologically important mechanism of the tautomerization of the A· T …

Single and double proton-transfer reactions in Watson− Crick Guanine− Cytosine (GC) and
Adenine− Thymine (AT) radical cations have been studied using the hybrid density …

Hydrogen bonds play a critical role in nucleobase studies as they encode genes, map
protein structures, provide stability to the base pairs, and are involved in spontaneous and …

A theoretical study of the intermolecular double proton transfer in the adenine− uracil base
pair has been performed to model the double proton transfer in the adenine− thymine dimer …

The energies of the canonical (standard, amino-keto) and tautomeric (non-standard, imino-
enol) charge-neutral forms of the adenine–thymine base pair (A–T and A*–T*, respectively) …

The dynamics of the double proton transfer in formic acid dimer (FAD) complex has been
studied by the direct dynamics approach with variational transition state theory using …