Research Interests for David N. Beratan

Research Interests:

Dr. Beratan is developing theoretical approaches to understand the function of complex molecular and macromolecular systems, including: the molecular underpinnings of energy harvesting and charge transport in biology; the mechanism of solar energy capture and conversion in man-made structures; the nature of charge conductivity in naturally occurring nucleic acids and in synthetic constructs, including the photochemical repair of damaged DNA in extremophiles; CH bond activation by copper oxygenase enzymes; the flow of charge in bacterial appendages on the micrometer length scale; the theoretical foundations for inverse molecular design - the property driven discovery of chemical structures with optimal properties; the exploitation of molecular diversity in the mapping of molecular and materials "space"; the use of infra-red excitation to manipulate electron transport through molecules; the optical signatures of molecular chirality and the influence of chirality on charge transport. Prof. Beratan is affiliated with the Departments of Chemistry, Biochemistry, Physics, as well as Duke's programs in Computational Biology and Bioinformatics, Structural Biology and Biophysics, Nanosciences, and Phononics.

bioenergetics, Biophysics, Biosensing Techniques, Chemistry, Physical, chemistry, physical and theoretical, Chemistry, Physical and Theoretical, Drug Design, electron transfer theory, Electron Transport, Electronics, Energy Transfer, inverse design, Models, Theoretical, Nanotechnology, Optical Rotation, Oxidation-Reduction, Oxides, Oxidoreductases, Quantum Theory, Semiconductors, Stochastic Processes, theory of chirality, tunneling pathways
Recent Publications
  1. C Liu, DN Beratan and P Zhang, Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise, The Journal of Physical Chemistry B, vol. 120 no. 15 (April, 2016), pp. 3624-3633, ISSN 1520-6106 [doi]
  2. C Rupakheti, R Al-Saadon, Y Zhang, AM Virshup, P Zhang, W Yang and DN Beratan, Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes., Journal of chemical theory and computation, vol. 12 no. 4 (April, 2016), pp. 1942-1952, ISSN 1549-9618 [abs]
  3. L Zheng, NF Polizzi, AR Dave, A Migliore and DN Beratan, Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra., The journal of physical chemistry. A, vol. 120 no. 11 (March, 2016), pp. 1933-1943, ISSN 1089-5639 [abs]
  4. Y Zhang, WB Zhang, C Liu, P Zhang, A Balaeff and DN Beratan, DNA charge transport: Moving beyond 1D, Surface Science (March, 2016), ISSN 0039-6028 [doi]
  5. NF Polizzi, MJ Eibling, JM Perez-Aguilar, J Rawson, CJ Lanci, HC Fry, DN Beratan, JG Saven and MJ Therien, Photoinduced Electron Transfer Elicits a Change in the Static Dielectric Constant of a de Novo Designed Protein., Journal of the American Chemical Society, vol. 138 no. 7 (February, 2016), pp. 2130-2133, ISSN 0002-7863 [doi[abs]