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18.   Z. Zhang and K. H. DuBay. Modeling the influence of emergent and self-limiting phase separations among nascent oligomers on polymer sequences formed during irreversible step-growth copolymerizations. Macromolecules. (2019) 52:15, 5480-5490. 10.1021/acs.macromol.9b00266.

17.   S. N. Merz, E. Hoover, S. A. Egorov, K. H. DuBay*, and D. L. Green*. Predicting the effect of chain-length mismatch on phase separation in noble metal nanoparticle monolayers with chemically mismatched ligands. Soft Matter. (2019) 15, 4498-4507. 10.1039/C9SM00264B. *Co-corresponding authors

16.   S. N. Merz, Z. J. Farrell, J. Pearring, E. Hoover, M. Kester, S. A. Egorov, D. L. Green*, and K. H. DuBay*.  Computational and experimental investigation of janus-like monolayers on ultrasmall noble metal nanoparticles.  ACS Nano. (2018) 12, 11031-40. doi: 10.1021/acsnano.8b05188. *Co-corresponding authors.

15.   K. H. DuBay, K. Iwan, L. Osorio-Planes, P. L. Geissler, M. Groll, D. Trauner, and J. Broichhagen,.  A predictive approach for the optical control of carbonic anhydrase II activity.  ACS Chem Biol. (2018) 13, 793-800. doi: 10.1021/acschembio.7b00862.

14. X. Zhu, S. R. Bheemireddy, S. V. Sambasivarao, P. W. Rose, R. T. Guzman, A. G. Waltner, K. H. DuBay*, and K. N. Plunkett*. Construction of donor-acceptor polymers via cyclopentannulation of poly(arylene ethynylene)s. Macromolecules (2016) 49, 127-133. doi: 10.1021/acs.macromol.5b02061. *Co-corresponding authors. **Highlighted in Synfacts, (2016) 12, 0250. 10.1055/s-0035-1561713.

13. K. H. DuBay, G. Bowman, and P. L. Geissler. Fluctuations within folded proteins: Implications for thermodynamic and allosteric regulation. Acc Chem Res (2015) 48, 1098-1105. doi: 10.1021/ar500351b.

12. A. L. Weisman, K. H. DuBay, K. A. Willets, and R. A. Friesner. A First-Principles Polarized Raman Method for Determining Whether a Uniform Region of a Sample is Crystalline or Isotropic. J Chem Phys (2014) 141, 224702.  doi: 10.1063/1.4903308.

11. E. J. Dell, B. Capozzi, K. H. DuBay, T. C. Berkelbach, J. R. Moreno, D. R. Reichman, L. Venkataraman*, and L. M. Campos*. Impact of molecular symmetry on single-molecule conductance. J Am Chem Soc. (2013) 135, 11724-7. doi: 10.1021/ja4055367. *Co-corresponding authors.

10. M. C. Traub, K. H. DuBay, S. E. Ingle, X. Zhu, K. N. Plunkett, D. R. Reichman, and D. A. Vanden Bout. Chromophore-controlled self-assembly of highly ordered polymer nanostructures. J Phys Chem Lett (2013) 4:15, 2520-4. doi: 10.1021/jz401114y.

9. K. H. DuBay, M. L. Hall, T. F. Hughes, C. Wu, D. R. Reichman, and R. A. Friesner. Accurate force field development for modeling conjugated polymers. J Chem Theory Comput (2012) 8, 4556-69. doi: 10.1021/ct300175w.

8. J. C. Heckel, A. L. Weisman, S. T. Schneebeli, M. L. Hall, L. J. Sherry, S. M. Stranahan, K. H. DuBay, R. A. Friesner, and K. A. Willets. Polarized raman spectroscopy of oligothiophene crystals To determine unit cell orientation. J Phys Chem A (2012) 116, 6804-16. doi: 10.1021/jp304192v.

7. G. Bounos, S. Ghosh, A. K. Lee, K. N. Plunkett, K. H. DuBay, J. C. Bolinger, R. Zhang, R. A. Friesner, C. Nuckolls, D. R. Reichman, and P. F. Barbara. Controlling chain conformation in conjugated polymers using defect inclusion strategies. J Am Chem Soc (2011) 133:26, 10155-60. doi: 10.1021/ja2006687.

6. K. H. DuBay, J. P. Bothma, and P. L. Geissler. Long-range intra-protein communication can be transmitted by correlated side-chain fluctuations alone. PLoS Comput Biol (2011) 7:9, e1002168. doi: 10.1371/journal.pcbi.1002168.

5. K. H. DuBay and P. L. Geissler. Calculation of proteins’  total side-chain torsional entropy and its influence on protein-ligand interactions. J Mol Biol (2009) 391, 484-97. doi: 10.1016/j.jmb.2009.05.068.

4. A. P. Pawar*, K. F. DuBay*, J. Zurdo, F. Chiti, M. Vendruscolo, and C. M. Dobson. Prediction of "aggregation-prone" and "aggregation-susceptible" regions in proteins associated with neurodegenerative diseases. J Mol Biol (2005) 350, 379-92. doi: 10.1016/j.jmb.2005.04.016. *These authors contributed equally.  **Recognized as one of the top 10 downloaded papers from JMB in 2005.

3. K. F. DuBay, A. P. Pawar, F. Chiti, J. Zurdo, C. M. Dobson, and M. Vendruscolo. Prediction of the absolute aggregation rates of amyloidogenic polypeptide chains. J Mol Biol (2004) 341, 1317-26. doi: 10.1016/j.jmb.2004.06.043.

2. A. Leed*, K. DuBay*, L. M. B. Ursos, D. Sears, A. C. de Dios, and P. D. Roepe. Solution structures of antimalarial drug-heme complexes. Biochemistry (2002) 41, 10245-55. doi: 10.1021/bi020195i. *These authors contributed equally. 

1. L. M. B. Ursos, K. F. DuBay, and P. D. Roepe. Antimalarial drugs influence the pH dependent solubility of heme via apparent nucleation phenomena. Mol Biochem Parasitol (2001) 112, 11-17. doi: 10.1016/S0166-6851(00)00342-X.

 
 
 
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