EPJ Web Conf.
Volume 146, 2017ND 2016: International Conference on Nuclear Data for Science and Technology
|Number of page(s)||3|
|Section||Thermal Scattering Laws and Libraries|
|Published online||13 September 2017|
Study of thermal scattering for organic tissues through molecular dynamics
1 Instituto Dan Beninson, Universidad Nacional de San Martín, Buenos Aires, Argentina
2 Departamento Física de Neutrones, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Bariloche, Argentina
3 División Instrumentacin y Dosimetría, Centro Atómico Ezeiza, Comisión Nacional de Energía Atmica, Buenos Aires, Argentina
a e-mail: firstname.lastname@example.org
Published online: 13 September 2017
Boron Neutron Capture Therapy (BNCT) is an experimental therapy for tumors which is based on the nuclear reaction that occurs when 10B is irradiated with thermal neutrons. Calculations for BNCT with Monte Carlo N-Particle (MCNP) take into account the thermal scattering treatment for hydrogen bound in bulk water for any organic tissue. However, in these tissues, hydrogen is also present in macromolecules (protein, lipids, etc.) and in confined water. Thermal scattering cross section for hydrogen in an organic tissue can be determined by calculating the scattering law S(α,β). This function can be obtained with the nuclear data processing system NJOY from the vibrational frequency spectrum of an atom in a molecular system. We performed calculations of the frequency spectrum from molecular dynamics simulations using the program GROMACS. Systems composed of a peptide in a water box were considered, with different proportions of water molecules. All-atom potentials for modeling this molecules were used in order to represent the internal vibrational normal modes for the atoms of hydrogen. The results showed several internal normal modes that in the case of hydrogen bound in bulk water do not appear.
© The Authors, published by EDP Sciences, 2017
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