Hybrid ad initio quantum mechanics/molecular mechanics calculations of free energy surfaces for enzymatic reactions: the nucleophilic attack in subtilisin

Article Abstract:

A novel methodology to make ab initio measurements of activation free energies of enzymatic reactions is constructed and investigated. An empirical valence bond potential surface is used as a reference potential for measuring the free energies of a combination of quantum mechanics/molecular mechanics potential surface. The viability of this approach is evaluated by examining the nucleophilic attack step in the catalytic reaction of subtilisin.

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Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)

Article Abstract:

The electrochemical phase diagram for the oxidation and reduction of water over the Pt(111) surface is calculated using ab initio density functional theory. Despite the different foundations for the models and their different complexity, they could be directly related to one another through a systematic Taylor series expansion of the Nernst equation.

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Ammonia adsorption on keggin-type heteropolyacid catalysts explored by density functional quantum chemistry calculations

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Research is presented describing the use of functional density quantum chemistry to study ammonia on heteropolyacids.

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