This is a non-exhaustive list of my current and previous projects. One of the great benefits of making open source software is that I get to share what I work on as fully as I like, and I aim to do that here.

current projects#

alchemiscale#

alchemiscale is a service-oriented execution system for Open Free Energy-based alchemical networks, suitable for utilizing multiple compute resources, such as HPC clusters, individual hosts, Kubernetes clusters, Folding@Home work servers, etc., to support large campaigns requiring high-throughput.

alchemiscale is designed for maximum interoperability with the Open Molecular Software Foundation stack, in particular the OpenForceField and OpenFreeEnergy ecosystems. alchemiscale is fully open source under the permissive MIT license.

I originated the design and lead ongoing development of the alchemiscale project via my company, datryllic.

Open Free Energy#

Open Free Energy (OpenFE) is an industry-supported sponsored project of OMSF dedicated to producing an open source software ecosystem for performing free energy calculations. These calculations are heavily used in drug discovery to computationally predict how strongly candidate drug designs bind to their targets, allowing for more efficient triage of designs and reducing design cycle times.

My work with OpenFE centers around alchemiscale development, which allows users to scale and coordinate calculations across a variety of compute infrastructure.