Hierarchical Nyström methods for constructing Markov state models for conformational dynamics

Markov 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…

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Peptoid structure prediction

Guest post from Dr. Greg Bowman, UC Berkeley Prof. Vince Voelz’s lab has published an exciting paper on their recent successes with predicting the structures of protein-like molecules called peptoids…

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GPU QRB update

The Quick Return Bonus (QRB) gives more points when WUs are completed quickly.  This helps keep the points in line with the science.  Now with the GPU core maturing, our…

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