David N. Beratan

Research Interests:

Dr. Beratan, R.J. Reynolds Professor of Chemistry, is exploring the molecular mechanisms that enable the function of complex biological machines and molecular materials. Recent advances from his theoretical chemistry research group have elucidated electron tunneling and hopping pathways in proteins and DNA, have helped to define the mechanism of energy transduction in nitrogenase, and have established reliable methods to compute the specific rotation angles of chiral natural products. Additional topics of investigation in Beratan's group include the mechanism of transport in conducting atomic force microscope experiments and the inverse design of new materials. Beratan's group is also exploring new approaches to teach undergraduate physical chemistry.

Prof. Beratan is part of the Computational Biology and Bioinformatics , Nanosciences, and Phononics programs at Duke, and he holds secondary appointments in the Departments of Physics and Biochemistry.

Recent Publications: (More Publications)

• A. Balaeff, S.L. Craig, and D.N. Beratan, B-DNA to Zip-DNA: Simulating a DNA Transition to a Novel Structure with Enhanced Charge Transport Characteristics, J. Phys. Chem. A no. 115 (2011), pp. 9377-9391
• K. Susumu, J.A.N. Fisher, J.R. Zheng, D.N. Beratan, A.G. Yodh, and M.J. Therien, Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores, J. Phys. Chem. A no. 115 (2011), pp. 5525-5539
• H. Carias, D.N. Beratan, and S.S. Skourtis, Floquet analysis for vibronically modulated electron tunneling, J. Phys. Chem. B no. 115 (2011), pp. 5510-5518
• J. Contreras-García, S. Keinan, D.N. Beratan, W. Yang, E.R. Johnson, R. Chaudret, NCIPLOT: a program for plotting non-covalent interaction regions, J. Chem. Theory Comput. no. 7 (2011), pp. 625-632
• R. Venkatramani, S. Keinan, A. Balaeff, and D.N. Beratan, Electron transfer in nucleic acids: Black, white, and gray, Coord. Chem. Revs. no. 255 (2011), pp. 635-648