Electronic g-tensors of semiquinones in photosynthetic reaction centers. A density functional study

Article Abstract:

For the calculation of electronic g-tensors, a newly developed density functional (DFT) approach has been applied to semiquinone radical anions in different protein environment of photosynthetic reaction centers. Lot of differences has been traced to the different alignment of TRP relative to the semiquinone in the two systems.

Density functionals, Density functional theory, Photosynthesis

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Effect of urea on the organization and dynamics of triton X-100 micelles: a fluorescence approach

Article Abstract:

The organization of molecular assemblies formed by the hydrophobic effect is perturbed by the chaotropes. Results using several sensitive fluorescence parameters indicate increased polarity around the NBD group of micelle-bound NBD-PE in the presence of various concentrations of urea.

Fluorescence, Hydrophobic effect

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Atomistically modeling the chemical potential of small molecules in dense systems

Article Abstract:

A simple grid-search test was made to enhance the efficiency of the ordinary wisdom-test-particle insertion approach. Speed-up factors of up to 100 allowed the excess chemical potential to be compounded in this dense system, maintaining the simplicity of widom's method.

Atoms

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