Exploiting a natural conformational switch to engineer an interleukin-2 ‘superkine’
A. M. Levin, D. L. Bates, A. M. Ring, J. T. Lin, L. Su, C. Krieg, G. R. Bowman, P. Novick, V. S. Pande, H. E. Kohrt, O. Boyman, C.…
Read moreAuthor: Tor Raswill
Investigating how peptide length and a pathogenic mutation modify the structural ensemble of amyloid beta monomer
Y-S Lin, G. R. Bowman, K. Beauchamp, and V. S. Pande Biophysical Journal, volume 102, pages 315-324 (2012) ABSTRACT. The aggregation of amyloid beta (Aβ) peptides plays an important role…
Read moreA Simple Model Predicts Experimental Folding Rates and a Hub-Like Topology
T.J. Lane and V.S. Pande The Journal of Physical Chemistry B (2012) ABSTRACT. A simple model is presented that describes general features of protein folding, in good agreement with experimental…
Read moreDesign of β-Amyloid Aggregation Inhibitors from a Predicted Structural Motif
Paul A. Novick, Dahabada H. Lopes, Kim M. Branson, Alexandra Esteras-Chopo, Isabella A. Graef, Gal Bitan, and Vijay S. Pande Journal of Medicinal Chemistry (2012) SUMMARY. These results have been…
Read moreRationally designed turn promoting mutation in the amyloid β-peptide sequence to stabilize oligomers in solution.
P. Novick, J. Rajadas, C.W. Liu, N. W. Kelley, M. Inayathullah, and V. S. Pande. PLoS ONE (2011) SUMMARY. It is believed that Alzheimer’s Disease results from the misfolding of…
Read moreCopernicus: A new paradigm for parallel adaptive molecular dynamics.
S. Pronk, P. Larson, I. Pouya, G. Bowman, I. Haque, K. Beaucamp, B. Hess, V. S. Pande, P. M. Kasson, E. Lindahl. Supercomputing 2011, submitted (2011) Biomolecular simulation is a…
Read moreQuantitative comparison of villin headpiece subdomain simulations and triplet–triplet energy transfer experiments.
K. Beauchamp, D. Ensign, R. Das, and V. S. Pande. Proceedings of the National Academy of Sciences, USA, in press (2011) SUMMARY. We are constantly honing our methods to improve…
Read moreA smoothly decoupled particle interface (SDPI): new methods for coupling explicit and implicit solvent.
J. Wagoner and V. S. Pande. Journal of Chemical Physics 134 214103 (2011) ABSTRACT. A common theme of studies using molecular simulation is a necessary compromise between computational efficiency and…
Read moreTaming the complexity of protein folding.
G. Bowman, V. Volez, and V. S. Pande. Current Opinion in Structural Biology 21 4-11 (2011) ABSTRACT. Protein folding is an important problem in structural biology with significant medical implications,…
Read moreAtomistic folding simulations of the five helix bundle protein λ6-85.
G. Bowman, V. Voelz, and V. S. Pande. Journal of the American Chemical Society 133 664-667 (2011) ABSTRACT. Protein folding is a classic grand challenge that is relevant to numerous…
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