Wei Yang, Ph.D
Abstract
Biomolecules aimlessly fluctuate in their functional environments and occasionally undergo characteristic activated transitions; these rare conformational events usually play pivotal roles in biological functions. Understanding rare activated events at the atomistic level, especially mapping the corresponding free energy landscapes via molecular dynamics (MD) simulation, has been an immense focus in the fields of theoretical chemistry and computational biophysics. A major challenge lies in that a majority of biologically important conformational transitions occur at timescales above the ranges of hundreds of microseconds to milliseconds. In contrast, currently commonly accessible timescales for GPU-based MD simulations are around tens of nanoseconds to microseconds depending on system size. I will talk about a physics-based enhanced sampling strategy, the orthogonal space sampling scheme, that aims to overcome this challenge. Such scheme allows physically essential energy flows related to target events to be specifically accelerated and thereby lead to practically robust and efficient sampling.
When: October 9, 2026
Where: North Classroom 1535
Time: 11:00 am - 12:00pm