Using Grote-Hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferases

Article Abstract:

A combination of Grote-Hynes theory with quantum mechanical/molecular mechanical modeling is a powerful tool that is used for understanding and quantifying the dynamical effects in the glycine N-methyltransferase (GNMT). The comparison of the results obtained for this enzyme with another methyltransferase has helped in understanding the different nature of coupling of the environment to the reaction coordinate as a function of the electrostatic interaction established by the reactive subsystem.

Enzyme kinetics, Methyltransferases, Chemical properties

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Monitoring biological membrane-potential changes: a Cl QM/MM study

Article Abstract:

The development and application of a new method to simulate the hyperpolarizability modulation of a di-8-ANEPPS (where ANEP is aminonaphthylethenylpyridinium) dye molecule as a function of membrane-potential changes is described. The hyperpolarizability values are used for computing the percentage change in the intensity of the second-harmonic signal, which in turn is computed as a function of an action potential.

Analysis, Composition, Cell membranes, Polarization (Electricity), Membrane potentials, Membrane potential

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Electron-attachment resonances of glycine zwitterions from quantum scattering calculations: Modeling macrosolvation effects

Article Abstract:

A model interaction potential is presented to calculate the quantum dynamics for low-energy electrons scattered by the isolated zwitterionic species of the glycine molecule. The presence of five varying transient negative ions formed at energies from the threshold and up to about 6eV is detected.

Observations, Electrons, Structure, Electron scattering, Zwitterions

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