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Center for Nonlinear Studies |
A multiscale theoretical and computational methodology will be presented for studying biomolecular and other soft matter systems across multiple length and time scales. The approach provides a systematic connection between allatom molecular dynamics, coarse-grained modeling, and mesoscopic phenomena. At the heart of the approach is a method for deriving coarse-grained models from molecular structures and their underlying atomic-scale interactions. This particular aspect of the work has strong connections to the theory of renormalization, but it is more broadly developed and implemented for heterogeneous soft matter systems. An important component of the methodology is also its connection to experimental structural data such as cryo-EM or x-ray, thus making it “hybrid” in its character. A second key component has to do with the numerical algorithm that is possible for these highly coarse-grained molecular dynamics simulations, leading to fast execution speeds scaled over hundreds of thousands of computational cores. Important applications of the multiscale approach to study key features of large multi-protein complexes such as the HIV-1 virus capsid and proteinmediated membrane remodeling will be presented as time allows.
Host: Josephine Olivas