Understanding membranes with molecular simulation


The Grossfield Lab is focused on understanding the structure and thermodynamics of lipid membranes and membrane proteins. Although we collaborate extensively with a number of experimental groups, our research is exclusively computational in nature. At present, our research is focused on two major areas:
GPCRs: G protein-coupled receptors, a large family of integral membrane proteins we investigate using molecular dynamics and other techniques
Antimicrobial lipopeptides: (AMLPs) are short peptides with fatty acids attached to the N-terminus that kill bacteria and other pathogens by attacking their outer membranes.  We investigate their mechanism of action using a combination of all-atom and coarse-grained modeling, in collaboration with experimentalists doing solid-state NMR.
In addition, my lab creates and distributes two software packages to help analyze molecular dynamics simulations:

  • WHAM is an implementation of the Weighted Histogram Analysis Method for computing potentials of mean force from umbrella sampling calculations.
  • LOOS is a C++ library designed to help scientists develop new methods for analyzing simulations.  It is compatible with all major biomolecular simulation packages, and the new python interface makes it a powerful tool for rapid application development.