Positive activation volume for a cytochrome C electrode process: evidence for a "protein friction" mechanism from high-pressure studies

Article Abstract:

The electron exchange kinetics of horse heart cytochrome c (Cyt c) at 4,4' -bipyridyl- and 4,4' -bipyridyl- disulfide-modified Au electrodes is studied for the first time under variable pressure conditions (up to 150 MPa), by using fast scanning cyclic voltammetry. An extended comparative analysis revealed both the similarities and fine differences between the elementary charge-transfer processes involving low molecular weight redox-active metal complexes and this redox protein.

Observations, Cytochrome c, Dynamics, Dynamics (Mechanics), Atomic properties

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Discrimination of diverse (pressure/temperature-dependent/independent) inherent sub-structures in liquid water (D2O) from difference vibrational spectroscopy

Article Abstract:

A new kind of inherent sub-structure of liquid D2O under high pressure up to 300 MPa is revealed by using difference and double-difference near-infrared O-D stretching overtone spectroscopy and the subsequent band shape treatment. The findings suggest that the two state approximations are not sufficient before the adequate description of structural, thermodynamic and transport properties of water in the liquid phase.

Water, Molecular dynamics, Vibrational spectra

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An investigation of the unusual (super 57)Fe Mossbauer quadrupole splittings and isomer shifts in 2 and 3-coordinate Fe(II) complexes:

Article Abstract:

The unusual (super 57)Fe Mossbauer quadrupole splittings and isomer shifts in 2- and 3- coordinate high-spin iron-thiolate complexes and model systems can be calculated using spin unrestricted DFT methods as long as large-scale basic sets and structural models are used as per description. An MO analysis provides a detailed picture of the origin of the small delta E(sub q) values seen in the 3-coordinate complexes.

Usage, Iron, Iron (Metal), Density functionals, Density functional theory, Chemical properties

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