Sean Seyler
Developing a hybrid continuum-particle method for simulating large-scale heterogeneous biomolecular systems
(bafh)Jun 2016 - Aug 2018
2017
Sean Seyler: Hydrodynamics beyond Navier-Stokes: Mass and Energy Transport in Nanofluidic Flows through the Lens of the Numerical Model
Blue Waters Symposium 2019, Jun 4, 2019
Sean Seyler, C. Seyler, and O. Beckstein: Fluctuating Hydrodynamics in the 13-moment Approximation for Simulating Biomacromolecular Nanomachines
American Physical Society (APS) March Meeting 2018; Los Angeles, California, U.S.A., Mar 8, 2018
Sean L Seyler: Developing a Hybrid Atomistic-Continuum Method for Simulating Large-scale Heterogeneous Biomolecular Systems
Blue Waters Symposium 2017, May 17, 2017
Blue Waters Graduate Fellow: Sean Seyler
Dec 7, 2016
Proteins, such as membrane transporters or enzymes, are much like nanomachines that undergo structural changes—conformational transitions—between multiple states in order to perform chemical or mechanical work. These transitions are rare events that, due to the equilibrium sampling problem, are difficult to reproduce in equilibrium molecular dynamics (MD) simulation. The paradigm for studying these processes is the so-called structure-function connection; in principle, one should be able to infer a protein's function (its dynamical structural changes) given information about its structure (its 3D "shape" and amino acid sequence). Given the enormous computational difficulty of simulating highly complex, heterogeneous biomacromolecules on sufficiently long time scale, the majority of my research is focused on the development of computational methods and software tools that can help to more effectively sample and quantify protein conformational motions and transitions.
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Ten PhD students from across the country selected as Blue Waters Graduate Fellows
Apr 19, 2016
Ten outstanding computational science PhD students from across the country have been selected to receive Blue Waters Graduate Fellowships for 2016-2017. The fellowship program, now in its third year, provides substantial support and the opportunity to leverage the petascale power of National Center for Supercomputing Applications (NCSA) at the University of Illinois’s Blue Waters supercomputer to advance their research. The awards are made to outstanding PhD graduate students who have decided to incorporate high performance computing and data analysis into their research.
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