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.

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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.

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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.

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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.

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Recent News

Steven Gossert’s work published in Protein Science

Congratulations to Steven for publishing his latest work on using molecular modeling to understand the ...
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Vashisth receives $1.8M NIH-MIRA award

Congratulations to PhD alum Harish Vashisth on receiving an NIH-MIRA award for his work in ...
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Steven defends his dissertation

Congratulations to Steven Gossert for defending his dissertation!
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Jasmine Gardner’s Work Published in JPCB and MolSim

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