Simulation of proton movement in FoF1-ATP synthase by quantum-mechanical approach

1st International Symposium 'Physics, Engineering and Technologies for Bio-Medicine'

医药卫生;物理学;工业技术

Ivontsin, L.A.^1,2 ; Mashkovtseva, E.V.^1 ; Nartsissov, Ya.R.^1,2

Institute of Cytochemistry and Molecular Pharmacology, 24/14 6th Radialnaya str., Moscow

115404, Russia^1

National Research Nuclear University, MEPhI, 31 Kashirskoe sh., Moscow

115409, Russia^2

关键词: Boltzman distribution;    Characteristic time;    Initial population;    Potential wells;    Proton movements;    Proton transitions;    Proton transport;    Quantum mechanical;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/784/1/012021/pdf
DOI  :  10.1088/1742-6596/784/1/012021

来源: IOP

【 摘 要 】

Quantum-mechanical approach is applied to the description of proton transport through FoF1-ATP synthase which is the crucial process in ATP synthesis. Proton was described as a particle located in potential wells formed by charged centers along the half-channels. Energy spectra of bounded states were calculated using Bohr-Sommerfeld quantization, and the initial population of each quantum level was determined by Boltzman distribution. Water molecules were stochastically distributed in an inlet half-channel taking into account atomic radii. Characteristic time of proton transition between the charged centers (amino acid or water molecule) was estimated and it revealed the critical areas needed to be full with water. All possible pathways were analyzed in Monte-Carlo simulation which allows calculating of a mean time of proton transfer trough the inlet half-channel (23 ms).