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 …

This study is intended to clarify in detail the tautomeric transformations of the wobble (w) G*
2AP (w) and A2AP (w) nucleobase mispairs involving 2-aminopurine (2AP) into the Watson …

In this study it was theoretically shown that discovered by us recently (Brovarets' et al.,
Frontiers in Chemistry, 2018, 6: 8; doi: 10.3389/fchem. 2018.00008) high-energetical …

Noncoding RNA molecules are composed of a large variety of noncanonical base pairs that
shape up their functionally competent folded structures. Each base pair is composed of at …

6-(Diethylamino)-2, 3-dihydro-1H-xanthene-4-carbaldehyde (DDXC), a reported synthetic
intermediate for near-infrared fluorescent dyes, was developed into a fluorescent pH probe …

In this study, we investigated the changes of the energetic, electron-topological, geometric,
polar and charge parameters for the biologically important T· 2AP*(w)↔ T*· 2AP (w) and G …

In this chapter, we formulate basic physico-chemical principles that define the
microstructural nature of the origin of the spontaneous incorporation and replication point …

Computational (DFT and MD simulation) methods are employed to systematically
characterize the structural and energetic properties of five hydrophobic nucleobases (FEMO …

Within the framework of the classical Watson–Crick tautomeric hypothesis it has been
reliably established by quantum-chemical calculations that amino–imino tautomerization of …

In this study, using QM/QTAIM calculations in the continuum with ε= 1 under normal
conditions, we have revealed for the first time the nondissociative A· T (WC)↔ A· T (rWC)/A …