You are here

Understanding membranes with molecular simulation

Research

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.