Binding modes of hydrated Zn2+ and Mg2+ cations to the N7 and O6 positions of guanine
have been characterized by state-of-the-art ab initio model calculations. We show how …

The interaction of nucleic acids with metal cations, particularly magnesium, plays an
important role in stabilizing their tertiary structure. An accurate quantitative description of …

A density functional investigation of the interaction between calcium and magnesium
divalent cations and nucleic acid bases was performed to determine coordination …

Inner-shell binding of selected hydrated metal ions (Mg2+, Cu2+, Zn2+, and Cd2+) to the
guanine N7 position accompanied with outer-and inner-shell binding to an anionic …

Divalent metal ions are of fundamental importance to the function and folding of nucleic
acids. Divalent metal ion–nucleic acid interactions are complex in nature and include both …

The identity of metal ions surrounding DNA is key to its biological function and materials
applications. In this work, we compare atomistic molecular dynamics simulations of double …

Structures and energetics of complexes between the guanine− cytosine Watson− Crick DNA
base pair and pentahydrated Mg2+, Ca2+, Sr2+, Ba2+, Zn2+, Cd2+, and Hg2+ metal cations …

Metal ions are inextricably involved with nucleic acids due to their polyanionic nature. In
order to understand the structure and function of RNAs and DNAs, one needs to have …

We investigate the binding of Zn2+ and pentahydrated Zn2+ to guanine and adenine and to
the Watson− Crick G− C and A− T base pairs using the SIBFA molecular mechanics and ab …

A theoretical investigation of the influence of divalent metal cation binding on the nucleic
base pairing is presented. The investigation includes a variety of theoretical analyses, which …