Dr. Bayly heads up the Affinity group at OpenEye Scientific Software, developing massively parallel computational approaches used in OpenEye’s cloud-native Orion platform for routine estimation of ligand binding free energies. He is also an advisor to the Open Force Field Initiative, a broad-based collaboration to develop next-generation small molecule and biomolecular force fields, an effort he helped found while on sabbatical in 2016. Prior to his time at OpenEye, Dr. Bayly founded and led the computational chemistry group at Merck Frosst for 18 years; his group was an early adopter of routine use of Molecular Dynamics (MD) simulations in drug discovery. While there, he led the development of AM1-BCC, now a widely used small-molecule charging method for ligand binding simulations, necessary at the time to address what was then a bottleneck in the routine use of MD in discovery.
Dr. Bayly has a B.Sc. in Biochemistry from Bishop’s University, an M.Sc. in Synthetic Bioorganic Chemistry from L’Universite de Sherbrooke, and a Ph.D. in Theoretical Chemistry from the University of New Brunswick. This was followed by a postdoctoral term with Peter Kollman at UC San Francisco where he developed the RESP method still widely used to generate atomic partial charges. In 2006, he won the ACS Thomas Kuhn Paradigm Shift Award for his work in iterative focused screening for lead identification. He is an inventor on over 20 patents and an author on 70 papers.