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. 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.

read more

Recent News

Jasmine Gardner’s Work Published in JPCB and MolSim

Congrats to recent alum Jasmine Gardner (PhD 2019) whose last two papers from her PhD ...
Read more

Gourav Shrivastav’s Work Published in JCP

Congrats to postdoc Gourav Shrivastav on the publication of his first paper in the group: ...
Read more

Ming Huang’s Work Published in MMTS

PhD Candidate Ming Huang’s first paper (on network topology effects in vinyl ester thermosets) was ...
Read more

Arun Sridhar’s work published in JDBM

Recent alum Arun Sridhar’s simulation work on amidoamine-crosslinked epoxy thermosets just appeared in the Journal ...
Read more