Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

Article Abstract:

A novel quantum-mechanical/molecular-mechanical (QM/MM) procedure is applied to compute experimentally unobserved intrinsic kinetic isotope effects upon the rearrangement of chorismate to prephenate catalyzed by B. subtilis chorismate mutase. In this QM/MM approach, the 'low-level' QM description of the quantum region is corrected during optimization procedure by means of a high-level calculation in vacuo, keeping the QM-MM interaction contribution at a quantum 'low-level'.

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Electronic and geometric properties of ETS-10: QM/MM studies of cluster models

Article Abstract:

Hybrid density functional theory (DFT)/MM methods are used to determine the electronic and geometric properties of the microporous titanosilicate ETS-10. The results have indicated that the three Ti atom, single chain, symmetric, finite cluster is an effective model for the geometric and electronic properties of bulk and end TiO6 groups in ETS-10.

Electric properties, Titanium compounds

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Structure of Ice-VII and Ice-VIII: A quantum mechanical study

Article Abstract:

The structures of both Ice-VII and Ice-VIII are examined by ab initio density functional methods. A correlation is found between the energy of a particular configuration of Ice-VII and displacement, an energy gap of 1.5 mhartee that separates a unique ground state from all the others.

Ice, Chemical properties

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