Abstract

Methods and applications for free energy calculation in biophysics

Free energy differences are often an essential component to understanding molecular systems.  In spite of its importance, and many years of development in methodology, free energy computation remains one of the most difficult tasks in computational biophysics.  I will describe some of the challenges for free energy computation and explain some methodological advances.  In addition, I will show examples from our studies where free energy estimation provides insight into the underlying biophysical mechanisms: (i) Virus evolution.  Our results suggest that the amino acid changes that occur during evolution of a virus decrease the binding free energy of the capsid, i.e., these changes increase capsid stability.  (ii) Effect of tethering on binding.  We describe how tethering calixarenes to a surface (such as is done for nanosensor design) affects the binding properties of the calixarene to other small molecules.

Please come meet the speaker over coffee and refreshments from 3:45-4:10 pm in the foyer on floor G above the lecture hall.   All Welcome.  Host: Dr. Chuanwei Zhang