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: