Paper Citing NAMD - Abstract
Yakubovich, Alexander V.; Surdutovich, Eugene; Solov'yov, Andrey V.
Damage of DNA backbone by nanoscale shock waves
1ST NANO-IBCT CONFERENCE 2011 - RADIATION DAMAGE OF BIOMOLECULAR SYSTEMS: NANOSCALE INSIGHTS INTO ION BEAM CANCER THERAPY, 373 Art. No. 012014, 2012
By means of full-atom molecular dynamics simulations we investigate the process of DNA backbone damage by nanoscale shock waves in a water environment. These shock waves are created by ions penetrating the medium with high linear energy transfer. The high rate of the ions' energy transfer to the surrounding molecules leads to the rapid increase of the temperature in the vicinity of the ion trajectory, which causes the formation of shock waves propagating through the medium. We have investigated the ions' linear energy transfer of 900, 2000 and 5000 eV/nm. In the case of a linear energy transfer of 5000 eV/nm the deposition exerts unsustainable stress onthe DNA molecule, which leads to the breakage of DNA backbone covalent bonds by thermomechanical effects.
