Kateri DuBay
Email: kd2381-at-columbia-dot-edu
Kateri is currently an Assistant Professor of chemistry at UVA. Her faculty page can be found here.
Research Interests
A theoretical chemist by training, I utilize the tools of computational simulation to investigate folding and self-assembling systems with an eye towards applications in solar cell technology, drug targeting, and the development of responsive nano-materials. I am particularly interested in understanding the interplay of entropy, energy, kinetics and environmental responsiveness within these systems.
In my current work, I am exploring the morphology and assembly of conjugated polymers.
Education and Research Experience
- Postdoctoral Scholar, UC Berkeley, 2009-1010
- Ph.D. in Chemistry, UC Berkeley, 2009
- M.Phil. in Chemistry, University of Cambridge, 2004
- B.S. in Biochemistry, Georgetown University, 2002
- Worked with Professor Phillip Geissler and Dirk Trauner to model photo-isomerizable tethered ligands in order to design tethers and corresponding mutations that introduce photo-switchable behavior into target proteins.
- Worked with Prof. Phillip Geissler to explore side-chain entropy and correlated fluctuations in natively-folded proteins with a view towards entropic contributions to binding and dynamic allostery.
- Worked with Prof. Chris Dobson and Dr. Michele Vendruscolo to develop an algorithm to predict aggregation rates and aggregation prone regions of amyloidogenic proteins and peptides from simple intrinsic and extrinsic factors.
- Worked with Prof. Paul Roepe to perform experiments and calculations to elucidate the mechanisms of drug resistance in malarial parasites.
Honors
- NSF Graduate Research Fellowship, UC Berkeley, 2004
- Berkeley Fellowship, UC Berkeley, 2003
- Gates Cambridge Scholar, University of Cambridge, 2002
- American Institute of Chemists Foundation Student Award, 2002
- Barry M. Goldwater National Scholar, Georgetown University, 2000
Publications
In Preparation
- , Morphological Studies of MEH-PPV and Its Variants.
- , Chromophore-Controlled Self-Assembly of Highly Ordered Single Conjugated Polymer Structures.
- , Rational Design of a Photocontrollable Enzyme.
- , Modeling the equilibrium behavior of protein side-chain torsional rotations upon cooling.
Published
- , Accurate Force Field Development for Modeling Conjugated Polymers. Accepted, Journal of Chemical Theory And Computation.
- , Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation. J Phys Chem A (2012) 116, 6804-16.
- , Controlling Chain Conformation in Conjugated Polymers Using Defect Inclusion Strategies. J Am Chem Soc (2011) 133, 10155-60.
- , Long-range intra-protein communication can be transmitted by correlated side-chain fluctuations alone. PLoS Comput Biol (2011) 7, e1002168.
- , Calculation of proteins' total side-chain torsional entropy and its influence on protein-ligand interactions. J Mol Biol (2009) 391, 484 - 97.
- , Prediction of "aggregation-prone" and "aggregation-susceptible" regions in proteins associated with neurodegenerative diseases. J Mol Biol (2005) 350, 379-92.
- , Prediction of the absolute aggregation rates of amyloidogenic polypeptide chains. J Mol Biol (2004) 341, 1317-26.
- , Solution structures of antimalarial drug-heme complexes. Biochemistry (2001) 41, 10245-55.
- , Antimalarial drugs influence the pH dependent solubility of heme via apparent nucleation phenomena. Mol Biochem Parasitol (2001) 112, 11-17.
Patents
- European Patent No. 2261670, pending. Method and apparatus for assessing polypeptide aggregation. Issued: November 2, 2011.
- US Patent No. 8155888. Method and apparatus for assessing polypeptide aggregation. Issued: April 13, 2010.
- European Patent No. 1680681. Method and apparatus for assessing polypeptide aggregation. Issued: November 2, 2011.
- US Patent No. 7698070. Method and apparatus for assessing polypeptide aggregation. Issued: April 13, 2010.