Biophysics Seminar- “A computational journey into long time-scale events: Nucleation and beyond” with Bin Chen (Louisiana State University, Chemistry)
Biophysics Seminar
October 18, 2024
10:30 AM - 11:30 AM
Location
SELE 2101
Calendar
Download iCal FileBin Chen
Professor of Chemistry,
Louisiana State University
Professor of Chemistry,
Louisiana State University
One of the most pressing challenges for molecular simulation is overcoming the limited time and spatial scales imposed by the current computer technology and simulation algorithms, particularly in complex biophysical contexts. This presentation will highlight novel Monte Carlo methods developed by my group that enable the study of exceedingly long time-scale events such as nucleation at low supersaturation conditions. Unlike molecular dynamics (MD), which follows natural time evolution, MC simulations do not have this time restriction and offer greater flexibility to design advanced sampling schemes tailored to specific goals. However, many existing MC algorithms, even sophisticated ones, often rely on uniform trial move generation, which is inefficient given the non-uniform probability distributions typically encountered. This leads to excessive trial attempts before acceptable configurations are found. In this talk, I will discuss our recent advancements in non-uniform trial move generation schemes and our novel lattice-based aggregation-volume-bias MC method, along with the application results.
Date posted
Sep 25, 2024
Date updated
Oct 14, 2024