Cation—π interactions between cytosine and hexahydrated cations have been
characterized using ab initio method with inclusion of electron correlation effects, assuming …

Atomic-scale modeling of compacted nucleic acids has the ability to reveal the inner
workings of spectacular biomolecular machines, yet the outcome of such modeling efforts …

RNA folding and binding reactions are mediated by interactions with ions that make up the
surrounding aqueous electrolytic milieu. Although Mg 2+ ions are often implicated as being …

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 …

The edgewise interactions of anions with phenylalanine (Phe) aromatic rings in proteins,
known as anion–quadrupole interactions, have been well studied. However, the anion …

Abstract Solvated electrons (e_ aq^-) are produced during water radiolysis and can interact
with biological substrates, including DNA. To augment DNA damage, radiosensitizers such …

Hydrogen-bonded complexes between water and cytosine are investigated. Particular
emphasis is placed on a (O2–N3) complex involving two cytosine acceptors since previous …

When proteins bind to their DNA target sites, ordered water molecules are often present at
the protein–DNA interface bridging protein and DNA through hydrogen bonds. What is the …

Monovalent (Na+) and divalent (Mg2+) ion distributions around the Dickerson-Drew
dodecamer were studied by atomistic molecular dynamics (MD) simulations with AMBER …

The guanine–cytosine (GC) radical anion and its interaction with a single water molecule is
studied using ab initio and density functional methods. Z-averaged second-order …