Modeling competitive guest binding to beta-cyclodextrin molecular printboards

Article Abstract:

Molecular dynamics free energy (MDFE) simulations are used to describe the specificity of guest:beta-cyclodextrin (beta-CD) association. The results have shown that beta-CD expresses moderate specificity toward uncharged organic guest molecules by van der Waals recognition, with a much higher specificity calculated for electrostatic recognition of organometallic guests.

Ireland, Molecular dynamics, Atomic properties

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Dependence of positive binding energies on side chains - a theoretical prediction on the origin of regular ordering for the amino acid residues in the selectivity filter

Article Abstract:

The studies about metalated (Li, Na, K) and protonated dipeptides derivatives and their positive binding energies (PBEs) which are influenced by side-chain distance is reported. The results provide insight into the origin of regular ordering of amino acids when they form a filter in the [K.sup.+] channel protein.

Thermal properties, Amino acids, Binding energy

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Diamagnetic clusters of paramagnetic endometallofullerenes: a solid-state MAS NMR study

Article Abstract:

Magic-angle spinning (MAS) NMR is used to study solid powder samples of complexes of the endometallofullerenes (EMF) La@C82 and Y@C82 with hexamethylphosphoramide (HMPA). It is concluded that paramagnetic La@C82 and Y@C82 in the solid state form clusters or nanoparticles.

Analysis, Usage, Nuclear magnetic resonance, Solid state chemistry

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