C-H...O contacts in the adenine...uracil Watson-Crick and uracil...uracil nucleic acid base pairs: nonempirical ab initio study with inclusion of electron correlation effects
Article Abstract:
Hydrogen bonds (H-bonds) determine the three-dimensional structures of biomacromolecule and therefore one of the key interactions in molecular biology. Harmonic vibrational analysis performed at the correlated MP2 level reveals two H-bonds of N-H...N and N-H...O types in the adenine...uracil Watson-Crick (AU WC) base pairs while no support is given to existence of the third bond, either C-H...O H-bond or improper blue-shifting H-bond.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Perturbation approach to combined QM/MM simulation of solute-solvent interactions in solution
Article Abstract:
A perturbation approach based on the generalized molecular interaction potential with polarization (GMIP(sub p)) was developed for combined quantum mechanical and molecular molecular mechanical (QM/MM) simulations of solutions. It shows that the use of the GMIP(sub p) gives an accurate representation of solute-solvent interactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Interactions of hydrated Mg(super 2+) cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrational study
Article Abstract:
A theoretical investigation of the influence of divalent metal cation binding on nucleic base pairing is presented. The study concluded that a metal cation binding to nucleotides and base pairs has pronounced effects on structural, energetic, and electronic properties of the interacting bases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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