Physics Colloquium: Applications of Non-equilibrium Work Theorems in Computational Biophysics

Event Details

  • Speaker(s): Bruno Tomberli
  • Date:
  • Time: 3:30 PM
  • Location: MacN 101

Abstract

Recent advances in bidirectional non-equilibrium techniques for free energy determination such as the forward reverse (FR) method and the Brownian Dynamics Fluctuation-Dissipation theorem (BD-FDT) are powerful tools enabling new and more ambitious free energy simulations.  After a brief introduction to free energy simulation techniques, I will present new non-equilibrium methods and our generalization of the FR method, called the oscillating forward reverse (OFR) method. Our  results for permeation of oxygen, water and trace amines through phospholipid bilayers will then be compared against values from other simulation techniques and measured results.

Host:

Professor Stefan Kyica