Publications

  1. Molecular basis of small-molecule binding to a-synuclein, P Robustelli, Ibanez-de-Opakua A, Campbell-Bezat C, Giordanetto F, Becker S, Zweckstette Mr, Pan AC, Shaw DE, bioRxiv (2021) https://doi.org/10.1101/2021.01.22.426549

  2. Quantifying the Relationship between Conformational Dynamics and Enzymatic Activity in Ribonuclease HI Homologues, J Martin, P Robustelli,  AG Palmer III,  Biochemistry (2020)

  3. The Mechanism of Coupled Folding-Upon-Binding of An Intrinsically Disordered Protein, P Robustelli, S Piana, DE Shaw, Journal of the American Chemical Society (2020)

  4. Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes. S Piana*, P Robustelli*, D Tan, S Chen, DE Shaw (*=equal contributions), Journal of Chemical Theory and Computation, 16, 4, 2494-2507 (2020)

  5. Developing a Molecular Dynamics Force Field for Both Folded and Disordered Protein States, P Robustelli, S Piana, DE Shaw, Proceedings of the National Academy of Sciences, p.201800690 (2018)

  6. Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States, S Piana, A Donchev, P Robustelli, DE Shaw, Journal of Physical Chemistry B, 119 (16), 5113-5123 (2015)

  7. Functional implications of large backbone amplitude motions of the glycoprotein 130-binding epitope of interleukin-6, R Bobby, P Robustelli, AV Kralicek, M Mobli, GF King, J Grötzinger, AJ Dingley, FEBS Journal, 281(10), 2471-83 (2014

  8. Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4, P Robustelli, N Trbovic, RA Friesner, AG Palmer III, Journal of Chemical Theory and Computation, 9(11), 5190–5200 (2013)

  9. Thermal Adaption of Conformational Dynamics in Ribonuclease H, KA Stafford, P Robustelli, AG Palmer III, PLoS Computational Biology, 9(10), e1003218 (2013)

  10. Structure of an Intermediate State in Protein Folding and Aggregation, P Neudecker, P Robustelli, A Cavalli, P Walsh, P Lundstrom, A Zarrine-Afsar, S Sharpe, M Vendruscolo, LE Kay, Science, 336, 362-366  (2012)

  11. Interpreting Protein Structural Dynamics from NMR Chemical Shifts, P Robustelli, KA Stafford, AG Palmer III, Journal of the American Chemical Society, 134, 6365-6374 (2012)

  12. Characterization of the Conformational Equilibrium Between the Two Major Substates of RNase A using NMR chemical shifts, C Camilloni, P Robustelli, A De Simone, A Cavalli, M Vendruscolo,  Journal of the American Chemical Society, 134, 3968-3971 (2012)

  13. Effects of the Known Pathogenic Mutations on the Aggregation Pathway of the Amyloidogenic Peptide of Apolipoprotein A-I, S Raimondi, F Guglielmi, S Giorgetti, S Di Gaetano, A Arciello, DM Monti, A Relini, D Nichino, SM Doglia, A Natalello, P Pucci, P Mangione, L Obici, G Merlini, M Stoppini, P Robustelli, GG Tartaglia, M Vendruscolo, CM Dobson, R Piccoli, V Bellotti, Journal of Molecular Biology, 407(3), 465-76 (2011)

  14. Using NMR Chemical Shifts as Structural Restraints in Molecular Dynamics Simulations of Proteins, P Robustelli, KJ Kohlhoff, A Cavalli, M Vendrusculo, Structure, 18, 1-11 (2010)  

  15. Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distance, KJ Kohlhoff, P Robustelli, A Cavalli, X Salvatella, M Vendruscolo, Journal of the American Chemical Society, 131 (39), 13894-13895 (2009)

  16. Folding of Small Proteins with Chemical Shift Restrained Monte Carlo Simulations without the use of Molecular Fragment Replacement or Structural Homology, P Robustelli, A Cavalli, CM Dobson, M Vendruscolo, X Salvatella, Journal of Physical Chemistry B, 113 (22), 7890-7896 (2009)

  17. Determination of Protein Structures in the Solid State from NMR Chemical Shifts, P Robustelli, A Cavalli, M Vendruscolo, Structure, 16, 1764-1769 (2008)

  18. Structure and Conformational Dynamics of Tricothecene Mycotoxins, WE Steinmetz, P Robustelli, E Edens, D Heineman, Journal of Natural Products, 71 (4), 589-594 (2008) 

  19. A Molecular switch based on a biologically important redox reaction, P Yan, MW Holman, P Robustelli, A Chowdhury, FI Ishak, DM Adams, Journal of Physical Chemistry B, 109, 130-137 (2005)