Effect of protein environment of pK(sub a) shifts in the active site of photoactive yellow protein

Article Abstract:

The first relative pK(sub a) values of Glu46 to the chromophore are investigated using quantum chemical calculations and density functional theory (DFT) coupled with continuum solvent models. It is concluded that the slight conformation change from pG to pB in the crystalline state causes a substantial change in the microenvironment surrounding the chromophore, resulting in the delta pK(sub a) inversion between the chromophore and Glu46.

Usage, Density functionals, Density functional theory, Chemical properties, Chromophores

---

Study of the opsin shift of bacteriorhodopsin: Insight from QM/MM calculations with electronic polarization effects of the protein environment

Article Abstract:

The polarizable continuum model (PCM) approximation is a rapid and reliable method for estimating the electronic polarization of large molecules such as protein. The bathochromic shift observed for bR is dominated by several aromatic residues around the chromophore.

Electric properties, Chemistry, Physical and theoretical, Physical chemistry, Polarization (Electricity)

---

Quantum chemical study of the pK(sub a) control mechanism for the active center in bacteriorhodopsin and its M intermediate

Article Abstract:

The integrated (MOZYME+DFT) calculation reproduced the relative pK(sub a) values. Studies indicate that pK(sub a) depends on the three-dimensional structure of the protein.

Similar abstracts:

• Abstracts: Influence of solvation environment on excited state avoided crossings and photodissociation dynamics. Calculating vibrational energy relaxation rates from classical molecular dynamics simulations: quantum correction factors for processes involving vibration-vibration energy transfer
• Abstracts: Effect of water on the low temperature conductivity of polymer electrolytes. Disorder in binary polymer systems near their critical region studied by low-frequency Raman spectroscopy
• Abstracts: Density functional study of the photoactive yellow protein's chromophore. Impact of photon absorption on the electronic properties of p-coumaric acid derivatives of the photoactive yellow protein chromophore
• Abstracts: Effect of orientational motion of mobile chromophores on the dynamics of Forster energy transfer in polymers. FRET by FET and dynamics of polymer folding
• Abstracts: The effect of impurity cations on the transport characteristics of perfluorosulfonated ionomer membranes. The effect of impurity cations on the oxygen reduction kinetics at platinum electrodes covered with perfluorinated ionomer

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.