Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids
JE Šponer, V Sychrovský, P Hobza… - Physical Chemistry …, 2004 - pubs.rsc.org
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 …
have been characterized by state-of-the-art ab initio model calculations. We show how …
Calculations of magnesium− nucleic acid site binding in solution
AS Petrov, GR Pack, G Lamm - The Journal of Physical Chemistry …, 2004 - ACS Publications
The interaction of nucleic acids with metal cations, particularly magnesium, plays an
important role in stabilizing their tertiary structure. An accurate quantitative description of …
important role in stabilizing their tertiary structure. An accurate quantitative description of …
Gas-Phase Absolute Ca2+ and Mg2+ Affinity for Nucleic Acid Bases. A Theoretical Determination
A density functional investigation of the interaction between calcium and magnesium
divalent cations and nucleic acid bases was performed to determine coordination …
divalent cations and nucleic acid bases was performed to determine coordination …
Outer-Shell and Inner-Shell Coordination of Phosphate Group to Hydrated Metal Ions (Mg2+, Cu2+, Zn2+, Cd2+) in the Presence and Absence of Nucleobase. The …
L Rulíšek, J Šponer - The Journal of Physical Chemistry B, 2003 - ACS Publications
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 …
guanine N7 position accompanied with outer-and inner-shell binding to an anionic …
Force Field for Mg2+, Mn2+, Zn2+, and Cd2+ Ions That Have Balanced Interactions with Nucleic Acids
MT Panteva, GM Giambasu… - The Journal of Physical …, 2015 - ACS Publications
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 …
acids. Divalent metal ion–nucleic acid interactions are complex in nature and include both …
Molecular dynamics simulations of alkaline earth metal ions binding to DNA reveal ion size and hydration effects
MP Long, S Alland, ME Martin… - Physical Chemistry …, 2020 - pubs.rsc.org
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 …
applications. In this work, we compare atomistic molecular dynamics simulations of double …
Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) …
J Šponer, JV Burda, M Sabat… - The Journal of …, 1998 - ACS Publications
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 …
base pair and pentahydrated Mg2+, Ca2+, Sr2+, Ba2+, Zn2+, Cd2+, and Hg2+ metal cations …
Characterization of metal ion-nucleic acid interactions in solution
M Pechlaner, RKO Sigel - Interplay between metal ions and nucleic acids, 2012 - Springer
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 …
order to understand the structure and function of RNAs and DNAs, one needs to have …
Complexes of Pentahydrated Zn2+ with Guanine, Adenine, and the Guanine−Cytosine and Adenine−Thymine Base Pairs. Structures and Energies Characterized by …
N Gresh, J Šponer - The Journal of Physical Chemistry B, 1999 - ACS Publications
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 …
the Watson− Crick G− C and A− T base pairs using the SIBFA molecular mechanics and ab …
Interactions of Hydrated Mg2+ Cation with Bases, Base Pairs, and Nucleotides. Electron Topology, Natural Bond Orbital, Electrostatic, and Vibrational Study
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 …
base pairing is presented. The investigation includes a variety of theoretical analyses, which …
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