With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

Metal ions are required for the growth of all life forms. 1-4 Currently, about half of all proteins
contain metal ions, 5 and most ribozymes cannot function without metal ion (s). 1-3, 6-11 …

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 …

Ab initio (HF, MP2, and CCSD (T)) and DFT (B3LYP) calculations were done in modeling the
cation (H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+) interaction with aromatic side …

The interplay between aromatic stacking and hydrogen bonding in nucleobases has been
investigated via high-level quantum chemical calculations. The experimentally observed …

The role of the second shell in the process of metal binding and selectivity in metalloproteins
has been elucidated by combining Protein Data Bank (PDB) surveys of Mg, Mn, Ca, and Zn …

Trends in hybridization were systematically analyzed through the combination of DFT
calculations with NBO analysis for the five elements X (X= B, C, N, O, and F) in 75 H n X–YH …

▪ Abstract Cations are bound to nucleic acids in a solvated state. High-resolution X-ray
diffraction studies of oligonucleotides provide a detailed view of Mg2+, and occasionally …

Sequential attachment of water molecules to cation− π (Li+− benzene, K+− benzene, and
Mg2+− benzene) systems reveals that the cation− π interaction strength varies in opposite …

Magnesium plays a special role in RNA function and folding. Although water is magnesium's
most common first-shell ligand, the oxyanions of RNA have significant affinity for …