Calculation of Molecular-Structure-Based Damage Caused by Short-Pulse High-Intensity X-ray Lasers

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概要

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• We developed a molecular-structure-based simulation to calculate the time dependence of damage caused to a single biomolecule by irradiation through short, high-intensity X-ray pulses. We consider the atomic processes of photoionization, Compton scattering, Auger decay, and electric-field ionization. The latter has yet to be included in simulations based on molecular structure. In the present study we use the small protein lysozyme as a target and calculate the average number of electrons bound to the atoms or ions of the protein molecule. The protein undergoes Coulomb explosion when exposed to a 5 fs pulse with photon energy of 12.4 keV. The atoms or ions of the protein are ionized by electric-field ionization when the incident X-ray-pulse intensity exceeds 10^{20} photons/mm², and Coulomb explosion of the protein at the peak intensity of the X-ray pulse is caused by strong generation of photoelectrons at incident X-ray intensities near 10^{21} photons/mm². We found that the upper limit of incident X-ray intensity decreases one order from the previous estimation when included electric-field ionization.

• 2013-11-15

著者

• Tokuhisa Atsushi

  Riken

• Kono Hidetoshi

  Molecular Modeling and Simulation Group, Quantum Beam Science Directorate, Japan Atomic Energy Agency, Kizugawa, Kyoto 619-0215, Japan

• Kai Takeshi

  Radiation Effect Analysis Group, Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan

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• 3I1048 単粒子分子のノイズの大きいX線回折データからの位相回復(3I 蛋白質_計測・解析の方法論1,日本生物物理学会第49回年会)
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• Calculation of Molecular-Structure-Based Damage Caused by Short-Pulse High-Intensity X-ray Lasers
• Calculation of Molecular-Structure-Based Damage Caused by Short-Pulse High-Intensity X-ray Lasers

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