(Lecture, June 30) Multiscale Molecular Modeling for Material Self-Assembly
time: 2017-06-28

Title: Multiscale Molecular Modeling for Material Self-Assembly
Speaker: Prof. Jianing Li(Vermont University, USA)
Time: 10:00-11:30a.m., June 30th, 2017
Venue: Room 105, Shaw Engineering Building, Wushan Campus


Self-Assembly is ubiquitous in chemistry and biology. Knowledge about the dynamic process from a highly disordered system to the assembled material is critical, not only to understand the structure-function relationships, but also to design effective strategies to modulate them. However, it is still a daunting task to model self-assembly in different environments, since the process does not follow simple rules and likely occurs on a wide range of scales. Recently we are creating a multiscale approach to model biological material self-assembly in the solution and the membrane, using the synergy of all-atom (AA), mixed-resolution (AACG), and coarse-grained (CG) models. Tested with model systems, our multiscale approach for the first time demonstrated a good consistency among the AA, AACG and CG models, as well as improved sampling efficiency along with the reduced structural details. Applications to natural and man-made systems will be discussed, while our current efforts to invent highly CG models and methods will be briefly introduced.