Bioinorganic molecular mechanics

Article Abstract:

Molecular mechanical (MM) methods are used for predicting and designing new structures and properties, and to model solid-state geometries of small bioinorganic molecules. The bioinorganic parameters- charge, solvation, electronic effects, optimization, charge are discussed. The MM analyzes the complexes of amino acids, nucleotides, carbohydrates, antitumor drugs, siderophores and metalloporphyrins. Spectroscopic properties are observed. The conformations present in the solution are selected by comparing the simulated and experimental spectral characteristics.

Research, Usage, Biomechanics, Biomolecules

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Inorganic and bioinorganic solvent exchange mechanisms

Article Abstract:

A comprehensive compilation of solvent exchange rate constants and reaction mechanisms for solvated metal ions in solution and for metal ion complexes with one or several solvent molecules in the first coordination sphere is presented. Solvent exchange reactions do not have net reactions and the Gibbs free energy change, delta G degree, of the reaction is zero as the reagents and the products are identical.

Chemical reaction, Rate of, Chemical kinetics, Gibbs' free energy, Metal ions

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Bioinorganic photochemistry: Frontiers and mechanisms

Article Abstract:

Photochemistry is the chemistry of excited electronic states wherein the change in electron distribution due to photon absorption could cause substantial modifications in the chemical and physical properties of a molecule. A brief overview of several frontiers in bioinorganic photochemistry underlying mechanisms involved in the studied or applied systems is presented.

Molecules, Excited state chemistry, Photochemistry, Properties, Chemical properties

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