David Mobley
Professor, Pharmaceutical Sciences And Chemistry at OpenEye Scientific Software, Inc.
Newport Beach, California, United States
Summary
👤
Senior🎓
Top SchoolDavid Mobley is a professor of Pharmaceutical Sciences and Chemistry who leverages a physics PhD and postdoctoral training in molecular simulation to predict thermodynamic properties critical to drug discovery. With 15+ years in academia and leadership roles—now at UC Irvine and chairing the Open Molecular Software Foundation—he specializes in molecular dynamics, free energy calculations, and protein–ligand interactions. His research translates core biophysical theory into practical predictions of transfer free energies, binding affinities, and small-molecule solubility used in pharmaceutical contexts. He also helps shape community infrastructure and reproducible practice as managing editor of the Living Journal of Computational Molecular Science and an advisor to industry players. Notably, his trajectory from coarse-grained biophysics to applied computational chemistry gives him a rare blend of theoretical insight and hands-on simulation expertise.
12 years of coding experience
18 years of employment as a software developer
Ph.D., Physics, Ph.D., Physics at University of California, Davis
Github Skills (137)
scientific-publications10
molecule10
hugo10
benchmark10
python10
parameterization10
energy10
computational-chemistry10
crystallography10
computational-biology10
monte-carlo10
journal10
simulations10
water10
pdb-files10
Programming languages (13)
Github contributions (5)
MobleyLab/basic_simulation_training
Sep 2017 - Dec 2018
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
Contributions:1 release, 217 commits, 78 PRs in 1 year 3 months
molecular-simulation
openforcefield/open-forcefield-data
May 2016 - Sep 2019
Datasets for open forcefield parameterization and development
Contributions:57 commits, 27 PRs, 34 pushes in 3 years 5 months
parameterization
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