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.

read more

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.

read more

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.

read more

Welcome to the Molecular Simulations in Biology & Materials Group

The Abrams group uses molecular simulations to address questions in biological and materials sciences primarily centered on structure/function relationships. We develop  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.

More about our research

Recent News

Salman’s latest in Composites B

Congrats to Salman for publishing his latest paper in Composites B: Modeling sizing emulsion droplet ...
Read more

Ketan’s latest published in Soft Matter

Congrats to Ketan on the publication of his latest paper, “Atomistic Simulation of Volumetric Properties ...
Read more

Salman’s work accepted in Langmuir

Congrats to Salman for having his manuscript, “The Roles of Coupling Agent and Surfactant in ...
Read more

Steven Gossert’s work published in Protein Science

Congratulations to Steven for publishing his latest work on using molecular modeling to understand the ...
Read more