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Author: Tor Raswill

Emergence of Glass-like Behavior in Markov State Models of Protein Folding Dynamics.

October 21, 2013 by Tor Raswill

J. 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…

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To milliseconds and beyond: challenges in the simulation of protein folding.

October 21, 2013 by Tor Raswill

Lane 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…

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OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation.

October 21, 2013 by Tor Raswill

Eastman 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,…

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MSMExplorer: Visualizing Markov State Models for Biomolecule Folding Simulations.

October 21, 2013 by Tor Raswill

Cronkite-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…

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Building Markov state models with solvent dynamics

October 21, 2013 by Tor Raswill

Gu 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…

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Effects of familial mutations on the monomer structure of Aβ₄₂

October 21, 2012 by Tor Raswill

Lin 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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Mechanistic and structural insight into the functional dichotomy between IL-2 and IL-15.

October 21, 2012 by Tor Raswill

Ring AM, Lin JX, Feng D, Mitra S, Rickert M, Bowman GR, Pande VS, Li P, Moraga I, Spolski R, Ozkan E, Leonard WJ, Garcia KC. Natural Immunology (Dec 2012)…

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Marked difference in saxitoxin and tetrodotoxin affinity for the human nociceptive voltage-gated sodium channel (Nav1.7)

October 21, 2012 by Tor Raswill

Walker JR, Novick PA, Parsons WH, McGregor M, Zablocki J, Pande VS, Du Bois J. Proceedings of the National Academy of Sciences, USA (Dec 2012) SUMMARY. Here we use molecular…

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Simple few-state models reveal hidden complexity in protein folding.

October 21, 2012 by Tor Raswill

Beauchamp KA, McGibbon R, Lin YS, Pande VS. Proceedings of the National Academy of Sciences, USA (Oct 2012) SUMMARY. Markov State Models (MSMs) have been very helpful in analyzing protein…

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Slow unfolded-state structuring in Acyl-CoA binding protein folding revealed by simulation and experiment.

October 21, 2012 by Tor Raswill

Voelz VA, Jäger M, Yao S, Chen Y, Zhu L, Waldauer SA, Bowman GR, Friedrichs M, Bakajin O, Lapidus LJ, Weiss S, Pande VS. Journal of the American Chemical Society…

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