Theoretical study of binding of hydrated Zn(II) and Mg(II) cations to 5'-guanosine monophosphate. Toward polarizable molecular mechanics for DNA and RNA

Article Abstract:

Quantum-chemical (Q-C) and SIBFA analyses of 5'-GMP(super -)-hydrated metal cation complexes, providing new insights into important aspect of metal-nucleic acid binding are reported. The results show that issues such as Zn(II) vs. Mg(II) selectivity are entirely beyond the capability of conventional pair-additive force fields that treat cations as van der Waals spheres with a point charge in their centers and cannot be properly handled, even with simplified polarizable force fields still neglecting charge transfer.

Cations, Chemistry, Physical and theoretical, Physical chemistry, Quantum chemistry, Properties, Nucleobases

---

Many-body effects in systems of peptide hydrogen-bonded networks and their contributions to ligand binding: a comparison of the performances of DFT and polarizable molecular mechanics

Article Abstract:

The stabilization energies of the complexes formed between formate and water and a linear array of n+ 2-5 N-methylformamide (NMF) molecules is calculated. Solvation effects as represented by a continuum reaction field procedure are discovered to affect cooperatively to a modest extent and then implications for oligopeptides are presented.

Hydrogen bonding, Dimethylformamide

---

Complexes of pentahydrated Zn2+ with guanine, adenine, and the guanine-cytosine and adenine-thymine base pairs. Structures and energies characterized by polarizable molecular mechanics and ab initio calculations

Article Abstract:

It has been shown that the polarizable SIBFA molecular mechanics force field is able to reproduce all key aspects of interactions between Zn2+ and DNA bases and base pairs. This procedure can thus be used in investigations of complexes between metal cations and large DNA fragments.

Similar abstracts:

• Abstracts: An experimental study of the line shape of orbital mediated tunneling bands seen in inelastic electron tunneling spectroscopy
• Abstracts: Photoionization of N-alkyphenothiazines in mesoporous metal silicoaluminophosphate molecular sieves. Photoinduced charge separation of methylphenothiazine in microporous metal silicoaluminophosphate M-SAPO-n (M = Cr, Fe, Mn, n= 5, 8, 11) materials
• Abstracts: Interfacial properties of nonionic surfactants and decane-surfactant microemulsions at the silica-water interface. An ellipsometry and surface Force Study
• Abstracts: The quinone acceptor A1 in Photosystem I: binding site, and comparison to Q(sub A) in purple bacteria reaction centers

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