Novel Molecular Simulation Methods

We develop free-energy methods to enable enhanced sampling in all-atom MD simulations. Shown is a network representing all free-energy minima and saddle-points in a four-dimensional variable space characterizing the conformational equilibrium of Ala₃, computed using the climbing multistring method.

Inhibitors of HIV-1

We direct the Computational Core of an NIH-funded program project dedicated to structure-based design of HIV-1 entry inhibitors. We use both commercial and home-grown drug design software.

Novel Thermosetting Polymers

We conduct all-atom molecular dynamics simulations of thermosetting polymer systems, including epoxies and vinyl ester resins. We aim to understand links between molecular structures and material properties.

The Abrams group uses molecular simulations to address questions in biological and materials sciences primarily centered on structure/function relationships. The group has made efforts to develop and implement new molecular simulation methods for statistically accurate prediction of energetics and rates of molecular-level processes. Current research in the Abrams group focuses on understanding the structure/function relationships underlying HIV entry and the design of entry inhibitors and microbicides against AIDS, developing new enhanced sampling approaches for computing transition rates in biomolecular systems, and structure/function relationships in novel thermoset networks.