By Irene Hsiao
Congratulations to Jaehyeok Jin, a rising sixth-year in the Voth group, for receiving the ACS Chemical Computing Group Excellence Award for his research in coarse-graining. While computer simulations have become a valuable tool for investigating chemical and physical phenomena, simulating complex systems at an atomic level of detail remains enormously expensive and time-consuming. Coarse-graining (CG) is a method of constructing simplified systems for simulation by removing unnecessary information. Early CG models have often omitted important physics occurring beneath the CG resolution, such as reactions or conformational changes, thus limiting their accuracy and applicability. In the Voth group, Jin has been developing Ultra-Coarse-Graining (UCG) -- methods for predictive multiscale molecular simulations by integrating rigorous physics into the CG model.
Jin presented his CCG Excellence Award-winning work, "High Fidelity Ultra-Coarse-Graining of Soft Matter Systems" at the ACS meeting in San Diego on August 26th and 27th. He also presented his most recent work, "New Coarse-Grained Model for Water with Improved Thermodynamic and Structural Properties" on August 29th. These presentations focused on Jin's computational framework for constructing high fidelity CG models using novel UCG theories that allow a flexible description of the chemical system to systematically improve the predictability of the CG model. "We have had great success recapitulating the many-body correlations in soft matter systems," he says. "My goal is to extend this coarse-graining methodology to even larger spatiotemporal scales and to eventually develop a multiscale model that can bridge different hierarchies emergent in chemical systems, spanning from quantum statistics to biological or even cellular level systems."