Amyloid fibril deposits of the intrinsically disordered hIAPP peptide are found in 95% of type II diabetes patients, and the aggregation of this peptide is suggested to induce apoptotic cell-death in insulin-producing β-cells. Understanding the structure and dynamics of the hIAPP monomer in solution is thus important for understanding the nucleation of aggregatio…
Read moreR. T. McGibbon and V. S. Pande.  J. Chem. Theory Comput., DOI: 10.1021/ct400132h (2013) Building Markov State Models (MSMs) is at the heart of how FAH can take advantage of hundreds of thousands…
Read moreC. Schwantes and V. S. Pande.  Journal of Computational and Theoretical Chemistry, in press (2013) A third paper in improved MSM designs, this paper shows how modern MSMs approaches can now pick…
Read moreJ. K. Weber, R. Jack, and V. S. Pande.  JACS, in press (2013) With all of our work in protein folding, we can step back and ask questions of what’s common, especially…
Read moreLane TJ, Shukla D, Beauchamp KA, Pande VS. Current Opinion in Structural Biology (Feb 2013) The folding times accessible by simulation have increased exponentially over the past decade. Shown are…
Read moreEastman P, Friedrichs MS, Chodera JD, Radmer RJ, Bruns CM, Ku JP, Beauchamp KA, Lane TJ, Wang LP, Shukla D, Tye T, Houston M, Stich T, Klein C, Shirts MR,…
Read moreCronkite-Ratcliff B, Pande V. Bioinformatics. (Jan 2013) ABSTRACT. Markov state models (MSMs) for the study of biomolecule folding simulations have emerged as a powerful tool for computational study of folding…
Read moreGu C, Chang HW, Maibaum L, Pande VS, Carlsson GE, Guibas LJ. BMC Bioinformatics, (Jan 2013) doi: 10.1186/1471-2105-14-S2-S8 SUMMARY. In this paper we have initiated an study to build Markov…
Read moreMarkov state models (MSMs) have become a popular approach for investigating the conformational dynamics of proteins and other biomolecules. MSMs are typically built from numerous molecular dynamics simulations by dividing the sampled configurations into a large number of microstates based on geometric criteria. The resulting microstate model can then be coarse-gr…
Read moreLin YS, Pande VS. Biophysical Journal (Dec 2012) SUMMARY. This details some new results from Folding@home on Alzheimer’s Disease. ABSTRACT. Amyloid beta (Aβ) peptide plays an important role in Alzheimer’s…
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