Center for Multiscale Theory and Simulation

NSF CENTER for CHEMICAL INNOVATION

Research

identification-key-experimental-resultscoarse-grained-cg-model-developmentcarry-out-numerous-large-scale-cg-simulationscg-model-refinement-and-verification-additional-experimental-resultscarry-out-new-atomic-level-md-simulations-constrained-variables-and-boundary-conditionsidentification-important-interactions-cg-scaleImage Map

The six-paneled figure above illustrates the basic paradigm used by the CMTS for multiscale simulation. Clicking on the figure panels will bring up individual pages where you can learn more about various aspects of the research at the CMTS.

In biological, and many other systems, changes on a very small scale often lead to dramatic large-scale rearrangements. For example, in actin, the hydrolysis of ATP affects the conformation of the actin protein and that in turn changes the stability of actin filaments and networks, driving cell motility. Understanding these couplings between scales is challenging because the simulation tools that we use to understand each level of resolution are very different. In multiscale simulations, the objective is to link together these different levels of resolution using a rigorous theoretical foundation so that we can understand the function of biological systems across multiple scales.

The Center for Multiscale Theory and Simulation (CMTS) is pioneering the development of transformative theoretical and computational methodologies that couple atomistic, coarse-grained and mesoscopic level descriptions of complex biological, and other soft matter systems in order to describe a variety of phenomena. The entire set of procedures outlined in the six-paneled figure above describes the paradigm used by the CMTS, and can be iterated to improve a “first-pass” ultra coarse-grained (UCG) model. CMTS, in collaboration with members of the Computation Institute (CI) at the University of Chicago, is developing a novel cyber-infrastructure tool through the creation of a computational workbench that will facilitate both members of the center and external users to perform multiscale modeling of biological, and other soft matter systems. When completed, this workbench will provide an integrated system for running MD simulations, pre-processing and post-processing the corresponding input and output files, uploading, storing and downloading the results of simulations, and visualizing and comparing computational and experimental results.