Dependence of photosynthetic electron-transfer kinetics on temperature and energy in a density-matrix model

Article Abstract:

A multidimensional density-matrix model to explore the temperature dependence of electron transfers from the excited singlet state of the primary electron donor (P*) to the neighboring bacteriochlorophyll in photosynthetic bacterial reaction centers is presented. It is examined how the rate of electron transfer in the density matrix model depends on temperature under several different assumptions about temperature, the time constant for vibrational equilibration of the two lowest levels of a vibrational mode.

Electron transport, Photosynthesis

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Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels

Article Abstract:

Microscopic calculations of free energy profiles for ion transport through biological ion channels present a very serious challenge to modern simulation approaches. The main problem is due to the major convergence problems associated with the heterogeneous landscape of the electrostatic environment in ion channels and with the need to evaluate the profile associated with the transfer of the ion from bulk water to the channel environment.

Electric properties, Membrane proteins, Phosphorylation, Chemical microscopy, Chemical properties

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Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping

Article Abstract:

The frozen density functional (FDFT) approach is used for generating diabatic surfaces, which are used for generating a mapping potential that has taken the system from the reactant to the product state. The results have shown that the present implementation of the FDFT approach has provided a very good approach for evaluating ab initio quantum mechanical/ molecular mechanics (QM(ai)/MM ) free energy surfaces.

Analysis, Quantum theory, Quantum mechanics, DNA polymerases, Density functionals, Density functional theory

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