Molecular properties from combined QM/MM methods. 2. chemical shifts in large molecules

Article Abstract:

Research is presented describing the study of large molecules to determine molecular properties.

Research, Biophysics, Chemistry, Physical and theoretical, Physical chemistry, Molecules

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A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method

Article Abstract:

A quantum mechanical /molecular mechanical (QM/MM) approach based on an approximate density functional theory that is self consistent charge density functional tight binding (SCC-DFTB) is implemented in the CHARMM program and tested on a number of systems of biological interest. Results show that although CHARMM and SCC-DFTB give different reactions in gas-phase, but a similar behavior was found in aqueous solution simulations.

Density functionals, Density functional theory, Aqueous solution reactions

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Is a "Proton Wire" concerted or stepwise?: A model study of proton transfer in carbonic anhydrase

Article Abstract:

The study was done on the energetic of proton transfer reactions in carbonic anhydrase (CA) using an active site model. The study reveals that the energetic obtained from the current work are approximately consistent with the experimental estimates and the proton transfer reaction in Carbonic Anhydrase (CA) is sensitive to the structure of water bridge.

Protons, Carbonic anhydrase inhibitors, Atomic properties, Oxonium ions

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