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.

Biological Product (except Diagnostic) Manufacturing, Drugs, Adenine, Analysis, Hydrogen bonding, Electron configuration, Nucleic acid bases

---

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.

Science & research, Research, Quantum theory, Quantum mechanics, Molecular dynamics, Solution (Chemistry), Solutions (Chemistry)

---

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.

Observations, Electric properties, Metal bonding, Cations, Magnesium (Metal)

Similar abstracts:

• Abstracts: Revealing the role of water in the acid-base interaction between the phosphate groups of DNA and the amino acid side chains of proteins: a density functional theory study of molecular models
• Abstracts: Influence of confinement on the electrostatic interaction between charged colloids: A (N,V,T) Monte Carlo study within hyperspherical geometry
• Abstracts: Reply to the comment on "two dimensional NMR study on the structures of micelles of sodium taurocholate". Hydrophobic self-association of sodium taurochenodeoxycholate and tauroursodeoxycholate
• Abstracts: Coupled interactions among solute diffusions, membrane surface potentials, and opposing enzyme reactions as a mechanism for active transports performed with biomimetic membranes
• Abstracts: Hole traps in DNA calculated with exponential electron-lattice coupling. Negative ion mass spectra, electron affinities, gas phase acidities, bond dissociation energies, and negative ion states of cytosine and thymine

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.