This subproject is one of many research subprojects utilizing theresources provided by a Center grant funded by NIH/NCRR. The subproject andinvestigator (PI) may have received primary funding from another NIH source,and thus could be represented in other CRISP entries. The institution listed isfor the Center, which is not necessarily the institution for the investigator.Our NIH funded project (RO1 CA045424) has as one of its aims to employ DFT theory to elucidate radiation damage processes including the role of ion radicals and excited states in these mechanisms. Our project is now investigating the role of excited states in electron and hole induced DNA damage such as strand break formation and sugar radical formation via the use of time-dependent density functional theory(TD-DFT). Theoy is employed to elucidate our experimental results. Recent publications: 1. Review Chapter: DFT Treatment of Radiation Produced Radicals in DNA Model Systems Xifeng Li and Michael D. Sevilla, Chapter in Theoretical Treatment of the Interaction of Radiation with Biological Systems. J. R. Sabin and E. Brandas, Eds., Advances in Quantum Chemistry, Elsevier, Volume 52, 59-88 (2007). 2. Photoexcitation of Dinucleoside Radical Cations: A Time-Dependent Density Functional Study A. Kumar, M. D. Sevilla J. Phys. Chem. B.; 2006; 110(47); 24181-24188 3. Base Release in Nucleosides Induced by Low-Energy Electrons: A DFT Study X. Li, L. Sanche and M. D. Sevilla, Radiation Research, 2006, 165, 721-729. 4. The Guanine Cation Radical: Investigation of Deprotonation States by ESR and DFT A. Adhikary, A. Kumar, D. Becker, M. D. Sevilla, J. Phys. Chem. B.; 2006; 110(47); 24171-24180. 5. Low-Energy Electron Attachment to 5'-Thymidine Monophosphate: Modeling Single Strand Breaks Through Dissociative Electron Attachment Kumar, A.; Sevilla, M. D. J. Phys. Chem. B, 111 (19), 5464 -5474, 2007.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR006009-18
Application #
7723332
Study Section
Special Emphasis Panel (ZRG1-BCMB-Q (40))
Project Start
2008-08-01
Project End
2009-07-31
Budget Start
2008-08-01
Budget End
2009-07-31
Support Year
18
Fiscal Year
2008
Total Cost
$473
Indirect Cost
Name
Carnegie-Mellon University
Department
Biostatistics & Other Math Sci
Type
Schools of Arts and Sciences
DUNS #
052184116
City
Pittsburgh
State
PA
Country
United States
Zip Code
15213
Simakov, Nikolay A; Kurnikova, Maria G (2018) Membrane Position Dependency of the pKa and Conductivity of the Protein Ion Channel. J Membr Biol 251:393-404
Yonkunas, Michael; Buddhadev, Maiti; Flores Canales, Jose C et al. (2017) Configurational Preference of the Glutamate Receptor Ligand Binding Domain Dimers. Biophys J 112:2291-2300
Hwang, Wonmuk; Lang, Matthew J; Karplus, Martin (2017) Kinesin motility is driven by subdomain dynamics. Elife 6:
Earley, Lauriel F; Powers, John M; Adachi, Kei et al. (2017) Adeno-associated Virus (AAV) Assembly-Activating Protein Is Not an Essential Requirement for Capsid Assembly of AAV Serotypes 4, 5, and 11. J Virol 91:
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Jurkowitz, Marianne S; Patel, Aalapi; Wu, Lai-Chu et al. (2015) The YhhN protein of Legionella pneumophila is a Lysoplasmalogenase. Biochim Biophys Acta 1848:742-51

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