A time-dependent density functional theory investigation of the spectroscopic properties of the BETA-subunit in C-phycocyanin

Article Abstract:

Time dependent density functional theory combined with the polarizable continuum model is used to achieve a satisfactory assignment of the absorption and circular dichroism spectra and energy transfer flow of the Beta-subunit in C-phycocyanin (C-PC) when the protonation of Beta-84 and Beta-155 phycocyanobilin (PCB) and their interaction with the protein moiety in C-PC are taken into account. The main peak for both Beta-84 and Beta-155 arise from the pi electron excitation of the pyrrole rings and the shoulder peak as arising from the charge transfer from the aspirate residue to [PCBH.sup.}.

Analysis, Protons, Circular dichroism

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Electron tunneling in proteins: Implementation of ZINDO model for tunneling currents calculations

Article Abstract:

The study demonstrates the ZINDO model as accurate and efficient when employed for tunneling currents, calculations and can be utilized in studies of electron tunneling in large biological systems. The advantage of this model is that it employs STO basis functions, which decays more slowly than GTO functions, so the weak tunneling interactions of noncovalently bonded atoms of the protein can be accounted for minimum basis set.

Proteins, Properties

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Side-by side characterization of electron tunneling through monolayers of isomeric molecules: A combined experimental and theoretical study

Article Abstract:

Two distinct monolayers are placed side by side using scanning probe nanolithography and the tunneling currents are compared by conductive probe atomic force microscopy under identical force for measuring relatively small differences in electron tunneling. The relative values of the two tunneling currents, calculated using density functional theory and the Tersoff-Hamann approach compare very well with the experimental data.

Electric properties, Monomolecular films, Atomic force microscopy, Atomic properties, Report

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