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 …

Changes in the magnitude of (M06-2X/6-31+ G (d, p)) π–π stacking and T-shaped
(nucleobase-edge and amino acid-edge) interactions between (neutral or protonated) …

Nucleic acidparameters are developed for the all-atomempirical energy function used in the
CHARMM program. The parameters were determined by use of results for model …

Aspartic acid, glutamic acid and histidine are ionizable residues occupying various protein
environments and perform many different functions in structures. Their roles are tied to their …

We investigate the descriptions of several density functional theory functionals in modeling
the interactions between DNA and magnesium, the divalent cation with the largest …

Nucleic acids generally reside in cellular aqueous solutions with mixed divalent/monovalent
ions, and the competitive binding of divalent and monovalent ions is critical to the structures …

Coulombic interactions of salt ions with polymeric and oligomeric nucleic acids in solution
have large and distinctive effects on ion distributions, on thermodynamic coefficients, and …

The ionic atmosphere around nucleic acids remains only partially understood at atomic-level
detail. Ion counting (IC) experiments provide a quantitative measure of the ionic atmosphere …

Interactions of histidine with nucleic acid phosphates and histidine p K a shifts make
important contributions to many protein− nucleic acid binding processes. To characterize …

Hydration properties of individual nucleic acid bases were calculated and compared with the
available experimental data. Three sets of classical potential functions (PF) used in …