Monte Carlo simulation of proton track structure in biological matter

Quinto, Michele A.; Monti, Juan M.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.; Senot, Philippe; Champion, Christophe

doi:10.1140/epjd/e2017-70709-6

Monte Carlo simulation of proton track structure in biological matter

Journal Article · Thu May 25 00:00:00 EDT 2017 · European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics

DOI:https://doi.org/10.1140/epjd/e2017-70709-6· OSTI ID:1369447

Quinto, Michele A. ^[1]; Monti, Juan M. ^[1]; Weck, Philippe F. ^[2]; Fojon, Omar A. ^[1]; Hanssen, Jocelyn ^[1]; Rivarola, Roberto D. ^[1]; Senot, Philippe ^[3]; Champion, Christophe ^[4]

CONICET - Univ. Nacional de Rosario, EKF Rosario (Argentina)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. de Lorraine, Metz (France)
Univ. de Bordeaux, Gradignan (France)

Here, understanding the radiation-induced effects at the cellular and subcellular levels remains crucial for predicting the evolution of irradiated biological matter. In this context, Monte Carlo track-structure simulations have rapidly emerged among the most suitable and powerful tools. However, most existing Monte Carlo track-structure codes rely heavily on the use of semi-empirical cross sections as well as water as a surrogate for biological matter. In the current work, we report on the up-to-date version of our homemade Monte Carlo code TILDA-V – devoted to the modeling of the slowing-down of 10 keV–100 MeV protons in both water and DNA – where the main collisional processes are described by means of an extensive set of ab initio differential and total cross sections.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1369447

Alternate ID(s):: OSTI ID: 22676826

Report Number(s):: SAND2016-11437J; 649062

Journal Information:: European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics, Journal Name: European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics Journal Issue: 5 Vol. 71; ISSN 1434-6060

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

References (64)

Quantum-Mechanical Contributions to Numerical Simulations of Charged Particle Transport at the DNA Scale Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F. Radiation Damage in Biomolecular Systems https://doi.org/10.1007/978-94-007-2564-5_16	book	November 2011
Nuclear collision processes around the Bragg peak in proton therapy Matsuzaki, Yuka; Date, Hiroyuki; Sutherland, Kenneth Lee Radiological Physics and Technology, Vol. 3, Issue 1 https://doi.org/10.1007/s12194-009-0081-2	journal	December 2009
Buoyant densities and hydration of nucleic acids, proteins and nucleoprotein complexes in metrizamide Birnie, G. D.; Rickwood, D.; Hell, A. Biochimica et Biophysica Acta (BBA) - Nucleic Acids and Protein Synthesis, Vol. 331, Issue 2 https://doi.org/10.1016/0005-2787(73)90441-3	journal	December 1973
Energy loss, range, path length, time-of-flight, straggling, multiple scattering, and nuclear interaction probability Janni, Joseph F. Atomic Data and Nuclear Data Tables, Vol. 27, Issue 2-3 https://doi.org/10.1016/0092-640X(82)90004-3	journal	March 1982
Electron capture and ionization in atomic collisions Martínez, Alejandra E.; Deco, Gustavo R.; Rivarola, Roberto D. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 43, Issue 1 https://doi.org/10.1016/0168-583X(89)90074-8	journal	August 1989
Stopping cross section of water vapor for hydrogen ions Mitterschiffthaler, Christian; Bauer, Peter Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 48, Issue 1-4 https://doi.org/10.1016/0168-583X(90)90073-4	journal	March 1990
Theoretical calculations of the stopping power for protons traversing H, He and simple molecular targets Fainstein, P. D.; Olivera, G. H.; Rivarola, R. D. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 107, Issue 1-4 https://doi.org/10.1016/0168-583X(95)00810-1	journal	February 1996
Electron capture in high-energy ion-atom collisions Belkic, D. Physics Reports, Vol. 56, Issue 6 https://doi.org/10.1016/0370-1573(79)90035-8	journal	December 1979
A Monte Carlo track structure code for low energy protons Endo, S.; Yoshida, E.; Nikjoo, H. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 194, Issue 2 https://doi.org/10.1016/S0168-583X(02)00497-4	journal	August 2002
Calculations of electronic stopping cross sections for low-energy protons in water Uehara, S.; Toburen, L. H.; Wilson, W. E. Radiation Physics and Chemistry, Vol. 59, Issue 1 https://doi.org/10.1016/S0969-806X(00)00190-0	journal	July 2000
Inelastic-collision cross sections of liquid water for interactions of energetic protons Dingfelder, Michael; Inokuti, Mitio; Paretzke, Herwig G. Radiation Physics and Chemistry, Vol. 59, Issue 3 https://doi.org/10.1016/S0969-806X(00)00263-2	journal	September 2000
Electron-loss and target ionization cross sections for water vapor by 20–150keV neutral atomic hydrogen impact Gobet, F.; Eden, S.; Coupier, B. Chemical Physics Letters, Vol. 421, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.01.016	journal	April 2006
Electron nuclear dynamics of proton collisions with DNA/RNA bases at ELab=80keV: A contribution to proton cancer therapy research Privett, A. J.; Morales, J. A. Chemical Physics Letters, Vol. 603 https://doi.org/10.1016/j.cplett.2014.04.018	journal	May 2014
Proton stopping power in a group of bioorganic compounds over the energy range of 0.05–10MeV Tan, Zhenyu; Xia, Yueyuan; Zhao, Mingwen Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 248, Issue 1 https://doi.org/10.1016/j.nimb.2006.04.073	journal	July 2006
Stopping cross sections of liquid water for MeV energy protons Shimizu, M.; Kaneda, M.; Hayakawa, T. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 16 https://doi.org/10.1016/j.nimb.2009.05.036	journal	August 2009
Track-structure codes in radiation research Nikjoo, H.; Uehara, S.; Emfietzoglou, D. Radiation Measurements, Vol. 41, Issue 9-10 https://doi.org/10.1016/j.radmeas.2006.02.001	journal	October 2006
Electron and positron elastic scattering in gaseous and liquid water: A comparative study Aouchiche, H.; Champion, C.; Oubaziz, D. Radiation Physics and Chemistry, Vol. 77, Issue 2 https://doi.org/10.1016/j.radphyschem.2007.09.004	journal	February 2008
Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level Fleig, Timo; Knecht, Stefan; Hättig, Christof The Journal of Physical Chemistry A, Vol. 111, Issue 25 https://doi.org/10.1021/jp0669409	journal	June 2007
Electron deposition in water vapor, with atmospheric applications Olivero, J. J.; Stagat, R. W.; Green, A. E. S. Journal of Geophysical Research, Vol. 77, Issue 25 https://doi.org/10.1029/JA077i025p04797	journal	September 1972
Electronic states of some simple ethers studied by vacuum ultraviolet absorption and near-threshold electron energy-loss spectroscopy Bremner, Lisa J.; Curtis, Martin G.; Walker, Isobel C. Journal of the Chemical Society, Faraday Transactions, Vol. 87, Issue 8 https://doi.org/10.1039/ft9918701049	journal	January 1991
One‐Center Basis Set SCF MO's. III. H ₂ O, H ₂ S, and HCl Moccia, Roberto The Journal of Chemical Physics, Vol. 40, Issue 8 https://doi.org/10.1063/1.1725491	journal	April 1964
Absolute electronic excitation cross sections for low-energy electron (5–12eV) scattering from condensed thymine Levesque, P. L.; Michaud, M.; Cho, W. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1925610	journal	June 2005
Energetic beams of negative and neutral hydrogen from intense laser plasma interaction Abicht, F.; Prasad, R.; Borghesi, M. Applied Physics Letters, Vol. 103, Issue 25 https://doi.org/10.1063/1.4850456	journal	December 2013
Development of a Monte Carlo track structure code for low-energy protons in water Uehara, S.; Toburen, L. H.; Nikjoo, H. International Journal of Radiation Biology, Vol. 77, Issue 2 https://doi.org/10.1080/09553000010012536	journal	January 2001
A study on the collision of hydrogen ions H ₁ ⁺ , H ₂ ⁺ and H ₃ ⁺ with a water-vapour target Dagnac, R.; Blanc, D.; Molina, D. Journal of Physics B: Atomic and Molecular Physics, Vol. 3, Issue 9 https://doi.org/10.1088/0022-3700/3/9/007	journal	September 1970
Nuclear interactions in proton therapy: dose and relative biological effect distributions originating from primary and secondary particles Paganetti, H. Physics in Medicine and Biology, Vol. 47, Issue 5 https://doi.org/10.1088/0031-9155/47/5/305	journal	February 2002
Theoretical cross sections for electron collisions in water: structure of electron tracks Champion, C. Physics in Medicine and Biology, Vol. 48, Issue 14 https://doi.org/10.1088/0031-9155/48/14/308	journal	July 2003
Monte Carlo simulation of the energy loss of low-energy electrons in liquid water Emfietzoglou, D.; Karava, K.; Papamichael, G. Physics in Medicine and Biology, Vol. 48, Issue 15 https://doi.org/10.1088/0031-9155/48/15/308	journal	July 2003
Energy loss measurement of protons in liquid water Siiskonen, T.; Kettunen, H.; Peräjärvi, K. Physics in Medicine and Biology, Vol. 56, Issue 8 https://doi.org/10.1088/0031-9155/56/8/003	journal	March 2011
Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams Galassi, M. E.; Champion, C.; Weck, P. F. Physics in Medicine and Biology, Vol. 57, Issue 7 https://doi.org/10.1088/0031-9155/57/7/2081	journal	March 2012
Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy Champion, C.; Quinto, M. A.; Monti, J. M. Physics in Medicine and Biology, Vol. 60, Issue 20 https://doi.org/10.1088/0031-9155/60/20/7805	journal	September 2015
Continuum distorted wave approximation; resonant charge transfer by fast protons in atomic hydrogen Cheshire, I. M. Proceedings of the Physical Society, Vol. 84, Issue 1 https://doi.org/10.1088/0370-1328/84/1/313	journal	July 1964
The continuum distorted wave eikonal initial state model for transfer ionization in H ⁺ , He ²⁺ + He collisions Galassi, M. E.; Abufager, P. N.; Martinez, A. E. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 35, Issue 7 https://doi.org/10.1088/0953-4075/35/7/310	journal	March 2002
CDW-EIS model for single-electron capture in ion–atom collisions involving multielectronic targets Abufager, P. N.; Martínez, A. E.; Rivarola, R. D. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 37, Issue 4 https://doi.org/10.1088/0953-4075/37/4/009	journal	January 2004
Ionization of helium targets by proton impact: a four-body distorted wave-eikonal initial state model and electron dynamic correlation Monti, J. M.; Fojón, O. A.; Hanssen, J. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, Issue 19 https://doi.org/10.1088/0953-4075/42/19/195201	journal	September 2009
Proton track structure code in biological matter Quinto, M. A.; Monti, J. M.; Galassi, M. E. Journal of Physics: Conference Series, Vol. 583 https://doi.org/10.1088/1742-6596/583/1/012049	journal	January 2015
Ionization ranges of protons in water vapour in the energy range 1–100 keV Baek, W. Y.; Grosswendt, B.; Willems, G. Radiation Protection Dosimetry, Vol. 122, Issue 1-4 https://doi.org/10.1093/rpd/ncl514	journal	December 2006
Measurement of High-Energy Charge-Transfer Cross Sections for Incident Protons and Atomic Hydrogen in Various Gases Toburen, L. H.; Nakai, M. Y.; Langley, R. A. Physical Review, Vol. 171, Issue 1 https://doi.org/10.1103/PhysRev.171.114	journal	July 1968
The Energy Loss of Low Energy Protons in Some Gases Phillips, James A. Physical Review, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRev.90.532	journal	May 1953
The Stopping Cross Section of Gases for Protons, 30-600 kev Reynolds, H. K.; Dunbar, D. N. F.; Wenzel, W. A. Physical Review, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRev.92.742	journal	November 1953
Cross sections for ionization of water vapor by 7 – 4000-keV protons Rudd, M. E.; Goffe, T. V.; DuBois, R. D. Physical Review A, Vol. 31, Issue 1 https://doi.org/10.1103/PhysRevA.31.492	journal	January 1985
Proton stopping cross sections of liquid water Xu, Y. J.; Khandelwal, G. S.; Wilson, J. W. Physical Review A, Vol. 32, Issue 1 https://doi.org/10.1103/PhysRevA.32.629	journal	July 1985
Angular and energy dependence of cross sections for ejection of electrons from water vapor. II. 15 – 150-keV proton impact Bolorizadeh, M. A.; Rudd, M. E. Physical Review A, Vol. 33, Issue 2 https://doi.org/10.1103/PhysRevA.33.888	journal	February 1986
Angular and energy dependence of cross sections for ejection of electrons from water vapor. III. 20 – 150-keV neutral-hydrogen impact Bolorizadeh, M. A.; Rudd, M. E. Physical Review A, Vol. 33, Issue 2 https://doi.org/10.1103/PhysRevA.33.893	journal	February 1986
Low-energy electron-energy-loss spectroscopy of amorphous ice: Electronic excitations Michaud, M.; Cloutier, P.; Sanche, L. Physical Review A, Vol. 44, Issue 9 https://doi.org/10.1103/PhysRevA.44.5624	journal	November 1991
Water-molecule dissociation by proton and hydrogen impact Luna, H.; de Barros, A. L. F.; Wyer, J. A. Physical Review A, Vol. 75, Issue 4 https://doi.org/10.1103/PhysRevA.75.042711	journal	April 2007
Absolute total and partial cross sections for ionization of nucleobases by proton impact in the Bragg peak velocity range Tabet, J.; Eden, S.; Feil, S. Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevA.82.022703	journal	August 2010
Absolute doubly differential cross sections for ionization of adenine by 1.0-MeV protons Iriki, Y.; Kikuchi, Y.; Imai, M. Physical Review A, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevA.84.032704	journal	September 2011
Proton-impact ionization cross sections of adenine measured at 0.5 and 2.0 MeV by electron spectroscopy Iriki, Y.; Kikuchi, Y.; Imai, M. Physical Review A, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevA.84.052719	journal	November 2011
H 2 O double ionization induced by electron impact Oubaziz, D.; Quinto, M. A.; Champion, C. Physical Review A, Vol. 91, Issue 2 https://doi.org/10.1103/PhysRevA.91.022703	journal	February 2015
Angular and Energy Distributions of Electrons Produced in Arbitrary Biomaterials by Proton Impact de Vera, Pablo; Garcia-Molina, Rafael; Abril, Isabel Physical Review Letters, Vol. 114, Issue 1 https://doi.org/10.1103/PhysRevLett.114.018101	journal	January 2015
Total, Partial, and Electron-Capture Cross Sections for Ionization of Water Vapor by 20–150 keV Protons Gobet, F.; Farizon, B.; Farizon, M. Physical Review Letters, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevLett.86.3751	journal	April 2001
A new calculation formula of the nuclear cross-section of therapeutic protons Ulmer, Waldemar International Journal of Cancer Therapy and Oncology, Vol. 2, Issue 2 https://doi.org/10.14319/ijcto.0202.11	journal	April 2014
Low-Energy Electron Penetration Range in Liquid Water Meesungnoen, Jintana; Jay-Gerin, Jean-Paul; Filali-Mouhim, Abdelali Radiation Research, Vol. 158, Issue 5 https://doi.org/10.1667/0033-7587(2002)158[0657:LEEPRI]2.0.CO;2	journal	November 2002
Simulation of DNA Damage after Proton Irradiation Friedland, Werner; Jacob, Peter; Bernhardt, Philipp Radiation Research, Vol. 159, Issue 3 https://doi.org/10.1667/0033-7587(2003)159[0401:SODDAP]2.0.CO;2	journal	March 2003
Energy Loss of Hydrogen- and Helium-Ion Beams in DNA: Calculations Based on a Realistic Energy-Loss Function of the Target Abril, Isabel; Garcia-Molina, Rafael; Denton, Cristian D. Radiation Research, Vol. 175, Issue 2 https://doi.org/10.1667/RR2142.1	journal	February 2011
A Monte Carlo Code for the Simulation of Heavy-Ion Tracks in Water Champion, C.; L'Hoir, A.; Politis, M. F. Radiation Research, Vol. 163, Issue 2 https://doi.org/10.1667/RR3295	journal	February 2005
Tables and graphs of atomic subshell and relaxation data derived from the LLNL Evaluated Atomic Data Library (EADL), Z = 1--100 Perkins, S. T.; Cullen, D. E.; Chen, M. H. https://doi.org/10.2172/10121422	report	October 1991
Proton Energy Degradation in Water Vapor Miller, J. H.; Green, A. E. S. Radiation Research, Vol. 54, Issue 3 https://doi.org/10.2307/3573730	journal	June 1973
Electron Energy-Loss Distributions in Solid, Dry DNA LaVerne, Jay A.; Pimblott, Simon M. Radiation Research, Vol. 141, Issue 2 https://doi.org/10.2307/3579049	journal	February 1995
Theoretical Calculation of Electronic Stopping Power of Water Vapor by Proton Impact Olivera, G. H.; Martínez, A. E.; Rivarola, R. D. Radiation Research, Vol. 144, Issue 2 https://doi.org/10.2307/3579265	journal	November 1995
Measurement of inelastic cross sections for low-energy electron scattering from DNA bases Michaud, Marc; Bazin, Marc; Sanche, Le´on International Journal of Radiation Biology, Vol. 88, Issue 1-2 https://doi.org/10.3109/09553002.2011.577505	journal	May 2011
Theoretical ionization and capture cross sections for DNA nucleobases impacted by light ions Champion, Christophe; Galassi, Mariel E.; Lekadir, Hacène International Journal of Radiation Biology, Vol. 88, Issue 1-2 https://doi.org/10.3109/09553002.2011.626841	journal	October 2011
A Calculation Method of Nuclear Cross-Sections of Proton Beams by the Collective Model and the Extended Nuclear-Shell Theory with Applications to Radiotherapy and Technical Problems Ulmer, W.; Matsinos, E. Journal of Nuclear and Particle Physics, Vol. 2, Issue 3 https://doi.org/10.5923/j.jnpp.20120203.04	journal	August 2012

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