| Prediction of "aggregation-prone" and "aggregation-susceptible" regions in proteins associated with neurodegenerative diseases AP Pawar, KF Dubay, J Zurdo, F Chiti, M Vendruscolo, CM Dobson Journal of molecular biology 350 (2), 379-392, 2005 | 725 | 2005 |
| Prediction of the absolute aggregation rates of amyloidogenic polypeptide chains KF DuBay, AP Pawar, F Chiti, J Zurdo, CM Dobson, M Vendruscolo Journal of molecular biology 341 (5), 1317-1326, 2004 | 386 | 2004 |
| Solution structures of antimalarial drug− heme complexes A Leed, K DuBay, LMB Ursos, D Sears, AC De Dios, PD Roepe Biochemistry 41 (32), 10245-10255, 2002 | 228 | 2002 |
| Accurate force field development for modeling conjugated polymers KH DuBay, ML Hall, TF Hughes, C Wu, DR Reichman, RA Friesner Journal of chemical theory and computation 8 (11), 4556-4569, 2012 | 148 | 2012 |
| Impact of molecular symmetry on single-molecule conductance EJ Dell, B Capozzi, KH DuBay, TC Berkelbach, JR Moreno, DR Reichman, ... Journal of the American Chemical Society 135 (32), 11724-11727, 2013 | 82 | 2013 |
| Antimalarial drugs influence the pH dependent solubility of heme via apparent nucleation phenomena LMB Ursos, KF DuBay, PD Roepe Molecular and Biochemical Parasitology 112 (1), 11-17, 2001 | 78 | 2001 |
| Controlling chain conformation in conjugated polymers using defect inclusion strategies G Bounos, S Ghosh, AK Lee, KN Plunkett, KH DuBay, JC Bolinger, ... Journal of the American Chemical Society 133 (26), 10155-10160, 2011 | 75 | 2011 |
| Long-range intra-protein communication can be transmitted by correlated side-chain fluctuations alone KH DuBay, JP Bothma, PL Geissler PLoS computational biology 7 (9), e1002168, 2011 | 71 | 2011 |
| Fluctuations within folded proteins: implications for thermodynamic and allosteric regulation KH DuBay, GR Bowman, PL Geissler Accounts of chemical research 48 (4), 1098-1105, 2015 | 68 | 2015 |
| Calculation of proteins’ total side-chain torsional entropy and its influence on protein–ligand interactions KH DuBay, PL Geissler Journal of molecular biology 391 (2), 484-497, 2009 | 65 | 2009 |
| Chromophore-controlled self-assembly of highly ordered polymer nanostructures MC Traub, KH DuBay, SE Ingle, X Zhu, KN Plunkett, DR Reichman, ... The Journal of Physical Chemistry Letters 4 (15), 2520-2524, 2013 | 35 | 2013 |
| Construction of Donor–Acceptor Polymers via Cyclopentannulation of Poly (arylene ethynylene) s X Zhu, SR Bheemireddy, SV Sambasivarao, PW Rose, R Torres Guzman, ... Macromolecules 49 (1), 127-133, 2016 | 26 | 2016 |
| A predictive approach for the optical control of carbonic anhydrase II activity KH DuBay, K Iwan, L Osorio-Planes, PL Geissler, M Groll, D Trauner, ... ACS Chemical Biology 13 (3), 793-800, 2018 | 25 | 2018 |
| Evidence for the supramolecular organization of a bacterial outer-membrane protein from in vivo pulse electron paramagnetic resonance spectroscopy DA Nyenhuis, TD Nilaweera, JK Niblo, NQ Nguyen, KH DuBay, DS Cafiso Journal of the American Chemical Society 142 (24), 10715-10722, 2020 | 24 | 2020 |
| Polarized Raman spectroscopy of oligothiophene crystals to determine unit cell orientation JC Heckel, AL Weisman, ST Schneebeli, ML Hall, LJ Sherry, ... The Journal of Physical Chemistry A 116 (25), 6804-6816, 2012 | 16 | 2012 |
| Modeling the Influence of Emergent and Self-Limiting Phase Separations among Nascent Oligomers on Polymer Sequences Formed during Irreversible Step-Growth Copolymerizations Z Zhang, KH DuBay Macromolecules 52 (15), 5480-5490, 2019 | 8 | 2019 |
| Computational and Experimental Investigation of Janus-like Monolayers on Ultrasmall Noble Metal Nanoparticles SN Merz, ZJ Farrell, J Pearring, E Hoover, M Kester, SA Egorov, DL Green, ... ACS nano 12 (11), 11031-11040, 2018 | 8 | 2018 |
| Method and apparatus for assessing polypeptide aggregation C Dobson, F Chiti, J Zurdo, KH Dubay, M Vendruscolo US Patent 7,698,070, 2010 | 8 | 2010 |
| Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface Q Jia, C Yang, BJ Venton, KH DuBay ChemPhysChem 23 (4), e202100783, 2022 | 7 | 2022 |
| The sequence of a step-growth copolymer can be influenced by its own persistence length Z Zhang, KH DuBay The Journal of Physical Chemistry B 125 (13), 3426-3437, 2021 | 6 | 2021 |
