From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase

Article Abstract:

The free-energy transformations that occur in nitrogenase based upon theoretical analysis of structural and electrochemical data is described using electrostatic and thermodynamic analysis. It is observed that electrostatic interactions play an important role in the substitution of MgADP by MgATP upon reduction of the [Fe4Se4]S4(super cys) cluster in the Fe protein.

Adenosine triphosphate, ATP, Nitrogenase

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Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface

Article Abstract:

Scanning tunneling microscope (STM) images of 1,3-cyclohexadiene bound to silicon are interpreted in a study using a nonequilibrium Green' function method. Findings suggest that a pi* orbital is responsible for the empty state STM images of the carbon--carbon double bond that is observed experimentally.

All Other Basic Inorganic Chemical Manufacturing, Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Silicon & Inorganic Compounds, Cyclohexane, Electric properties, Simulation methods, Simulation, Scanning tunneling microscopy, Silicon compounds

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Analysis of electrostatics and correlated motions for hydride transfer in dihydropholate reductase

Article Abstract:

The simulation of hydride transfer reaction in dihydropholate reductase is presented. The electronic and nuclear quantum effects are included in these simulations.

Oxidation-reduction reaction, Oxidation-reduction reactions, Hydrides

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