Advisor
David LeBard
| Home Department | Chemistry and Biochemistry |
| Areas of Study | Charge Transfer Reactions in Biology, Dynamics and Structure of Biological Liquids, High Performance Simulations and Analysis |
| Link | Personal Homepage |
Background In a sentence, my research focuses on the theoretical investigation of charge transfer (CT) processes in biological molecules. Specifically I have worked with spinach plastocyanin Spinacia oleracea, where I researched solvation thermodyamics using an analtyical non-local response function theory (NRFT), molecular dynamics simulations, and Poisson-Boltzman (PB) theory. I am also interested in the timescales of biological solvation in ET proteins, which requires long MD simulations on high performance computers in order to capture the slow dynamics of solvated proteins. Newer projects have pushed us into the realm of bacterial photosynthesis, and we have a recent paper submitted to JPCB. This work focuses on the initial charge separation process in bacterial reaction center protein. Former projects also included a study of CT in DNA. This project focused on calculating the reorganization energy using NRFT and PB theories, and the falloff parameter for hole injection and hole hopping in a hairpin DNA linked by a stilbene chromophore using Marcus-Levich-Jortner analysis and the Q-model. |
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Solvation Thermodynamics of Plastocyanin in TIP3P water.
Our aqueous micellular bacterial reaction center protein, with the inset showing the details of the redox cofactors involved in the initial charge transfer.
[Publication]
"Energetics and kinetics of primary charge separation in bacterial photosynthesis", D. N. LeBard, V. Kapko, and D. V. Matyushov, J. Phys. Chem. B, submitted.
[Publication]
"Redox entropy of plastocyanin: Developing a microscopic view of mesoscopic polar solvation", D. LeBard and D. V. Matyushov, J. Chem. Phys. (2008), in press.
[Publication]
"Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin", D. LeBard and D. V. Matyushov, J. Phys. Chem. B (2008), ASAP.
[Publication]
"Solvent Reorganization Energy of Charge Transfer in DNA Hairpins" D.N. LeBard, M. Lilichenko, D.V. Matyushov, Yu. A. Berlin, and M. A. Ratner, J. Phys. Chem. B, 2003, 107, pp. 14509-14520.