Conspectus As one of the most fundamental processes, excited-state proton transfer (ESPT)
plays a major role in both chemical and biological systems. In the past several decades …

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 …

The influence of embedding and coupling schemes on the convergence of the QM size in
the QM/MM approach is investigated for the transfer of a proton in a DNA base pair. We find …

This paper is a logical continuation of the theoretical survey of the CH⋯ O/N specific contacts
in the nucleobase pairs using a wide arsenal of the modern methods, which was initiated in …

Proton transfer between the DNA bases can lead to mutagenic Guanine-Cytosine tautomers.
Over the past several decades, a heated debate has emerged over the biological impact of …

The strategic inclusion of nucleic bases adenine, cytosine, and thymine, in the form of outer
coordination sphere, positively impacts the electro-and photocatalytic H2 production by …

DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …

The relationship between base pair hydrogen bond proton transfer and the rate of
spontaneous single point mutations at ambient temperatures and pressures in aqueous …

The adaptive mutation phenomenon has been drawing the attention of biologists for several
decades in evolutionist community. In this study, we propose a quantum mechanical model …

Double proton transfer plays an important role in biology and chemistry, such as with DNA
base pairs, proteins and molecular clusters, and direct information about these processes …