TY - JOUR
T1 - Electron nuclear dynamics of proton collisions with DNA/RNA bases at E Lab = 80 keV
T2 - A contribution to proton cancer therapy research
AU - Privett, A. J.
AU - Morales, J. A.
N1 - Funding Information:
The authors thank Professor Pablo Macri (Universidad Nacional de Mar del Plata, Argentina) for useful discussions about high-energy ET reactions. Present calculations were performed at the Texas Tech University Chemistry Computer Center (TTU CCC), the TTU High Performance Computer Center and the Texas Advanced Computing Center at the University of Texas at Austin. This material is based upon work partially supported by the National Science Foundation under grants CHE-0645374 (CAREER) and CHE-0840493 (TTU CCC).
PY - 2014/5/30
Y1 - 2014/5/30
N2 - The reactions: H+ + B, B = adenine, cytosine, thymine and uracil, at ELab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/Kohn-Sham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunctions. Results from this study include snapshots of the simulated reactions depicting base-to-proton electron transfers, base-to-proton total electron-transfer probabilities from various reactants' initial conditions, and base-to-proton 1-electron-transfer total integral cross sections. The last properties are compared with results from the only available experiment on these systems and from three alternative theories.
AB - The reactions: H+ + B, B = adenine, cytosine, thymine and uracil, at ELab = 80 keV, relevant in proton cancer therapy, are investigated with the simplest-level electron nuclear dynamics (SLEND) and SLEND/Kohn-Sham-density-functional-theory (SLEND/KSDFT) methods. These time-dependent, direct, and non-adiabatic methods utilize nuclear classical mechanics and electronic single-determinantal wavefunctions. Results from this study include snapshots of the simulated reactions depicting base-to-proton electron transfers, base-to-proton total electron-transfer probabilities from various reactants' initial conditions, and base-to-proton 1-electron-transfer total integral cross sections. The last properties are compared with results from the only available experiment on these systems and from three alternative theories.
UR - http://www.scopus.com/inward/record.url?scp=84900422038&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.04.018
DO - 10.1016/j.cplett.2014.04.018
M3 - Article
AN - SCOPUS:84900422038
SN - 0009-2614
VL - 603
SP - 82
EP - 88
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -