After conquering the atomic structure about a century ago, chemists have been largely
interested in understanding the concept of chemical bond and the formation of a molecule …

Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

Background Halophilic prokaryotes are adapted to thrive in extreme conditions of salinity.
Identification and analysis of distinct macromolecular characteristics of halophiles provide …

This review summarizes results concerning molecular interactions of nucleic acid bases as
revealed by advanced ab initio quantum chemical (QM) calculations published in last few …

Hydrogen-bonded nucleic acids base pairs substantially contribute to the structure and
stability of nucleic acids. The study presents reference ab initio structures and interaction …

The thermodynamic contributions to duplex formation of all 32 possible single-nucleotide
dangling ends on a Watson–Crick pair are reported. In most instances, dangling ends are …

This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …

Stacking energies in low-energy geometries of pyrimidine, uracil, cytosine, and guanine
homodimers were determined by the MP2 and CCSD (T) calculations utilizing a wide range …

Polarization refers to the redistribution of a particle's electron density due to an electric field.
In terms of molecular interactions, polarization leads to nonadditivity, since a molecule …

Properties of isolated intercalators (ethidium (E), daunomycin (D), ellipticine (EL), and 4, 6 '-
diaminide-2-phenylindole (DAPI)) and their stacking interactions with adenine⊙⊙⊙ …