Division/Committee: [COMP: Division of Computers in Chemistry]

The computational study of slow, large-scale and functionally important conformational transitions of proteins has been a central topic in molecular biophysics over the past 20 to 30 years. The field confronts two formidable challenges: 1) enhanced sampling to bridge the substantial gap between time scales of simulations and large-scale protein conformational changes, and 2) dimension reduction to construct a low-dimensional reduced depiction that accurately captures the physical mechanisms underlying conformational dynamics. Overcoming these challenges will significantly broaden the spectrum of protein functional processes amenable to computations. At the crossroad of these two challenges lies the concept of reaction coordinates that can pass the rigorous committor test. They are widely considered the optimal collective variables for many enhanced sampling methods and provide the optimal dimension reduction. This symposium intends to convene leading experts in the field to present and discuss advanced methods in enhanced sampling and reaction coordinate identification, as well as their applications to phenomena, including ligand binding, allostery, and drug discovery. This symposium will serve as a forum for biophysicists from different areas to exchange ideas, to seek feedbacks, to polish new development, and to identify emerging consensus, all through rigorous critique and debate. With the overall goal of promoting innovation and rigor in biophysics research, it is our hope that this symposium will be at the forefront of the emergence of new concepts, strategies, and approaches that will catalyze further development of biophysics.

Xuhui Huang

University of Wisconsin-Madison

Appearances