Factors governing the metal coordination number in metal complexes from Cambridge structural database analyses

Article Abstract:

A study to evaluate how the coordination number (CN) depends on the metal's size, charge, and charge accepting ability for a given set of ligands, and the ligand's size, charge, charge-donating ability, and denticity for a given metal using the Cambridge Structural Database is conducted. The results show that for a given ligand type, the metal size seems to affect its CN more than its charge.

Metalloproteins, Structure

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Quantifying polypeptide conformational space: Sensitivity to conformation and ensemble definition

Article Abstract:

The conformational distribution for a simple polypeptide (N-mer polyalanine) is quantified by using the cumulative distribution function (CDF). The results have indicated that the nearest-neighbor minima spacing is more sensitive to the solvent model than to the protein sequence.

Taiwan, Peptides, Conformational analysis

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Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on [Mn.sup.2+]

Article Abstract:

A combined B3LYP and DMC study of the influence of prototypical and biologically relevant coordination shells of the [Mn.sup.2+] cation on the stability of low, intermediate and high spin states of the complexes is presented.

Analysis, Adhesion, Adhesion (Surface chemistry), Spin coupling

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