Research

Our group develops and applies molecular dynamics (MD) simulations. Main interests include method development to enable enhanced sampling in all-atom MD, computational drug design, and simulations of polymeric materials and complex fluids.

Enhanced Molecular Dynamics

We develop collective-variable methods that improve sampling of rare events: Temperature-Accelerated MD (TAMD), the String Method in Collective Variables for minimum free-energy pathways, On-the-Fly Free-energy Parameterization (OTFP), and Markovian Milestoning for mean first-passage times.

HIV-1 Fusion Machinery and its Antagonism

We study gp120 and gp41 of the trimeric Env spike and design small-molecule CD4 mimetics targeting the Phe43 cavity, and a novel class of virolytic entry inhibitors, in collaboration with Dana-Farber, Columbia, Yale, Montréal, UPenn, and Drexel College of Medicine.

Thermoset Materials

MD simulations of epoxy-amine and vinyl-ester thermosetting networks examine structure–function relationships for tuning thermomechanical properties.

Soft Matter

We study biological membranes — triple-junction defects required for hemifusion diaphragm formation — and complex fluids such as the chiral fibrillar self-assembly of 12-hydroxystearic acid.