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ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques.

, , , , , , , and . eScience, page 361-370. IEEE Computer Society, (2016)

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Machine Learning of coarse-grained Molecular Dynamics Force Fields., , , and . CoRR, (2018)Tensor-based EDMD for the Koopman analysis of high-dimensional systems., , , and . CoRR, (2019)Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble., , , , and . PLoS Computational Biology, (2014)ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques., , , , , , , and . eScience, page 361-370. IEEE Computer Society, (2016)Sampling Conformation Space to Model Equilibrium Fluctuations in Proteins., , and . Algorithmica, 48 (4): 303-327 (2007)Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer., , , , , and . ISC Workshops, volume 11887 of Lecture Notes in Computer Science, page 397-417. Springer, (2019)Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction., , , , and . Proc. Natl. Acad. Sci. U.S.A., 103 (26): 9885-9890 (2006)Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein., , , and . XSEDE, page 4:1-4:4. ACM, (2013)Machine learning for molecular simulation., , , and . CoRR, (2019)