OpenEye CUP XXIII talk: ML/MM REPEX/ATM FEP/MBAR RBFEs and You

I had the privilege of being called on to give the final talk of this year’s OpenEye CUP XXIII to close an engaging meeting full of excitement for structure-based drug discovery. In this talk, I highlight the rapid work going on in machine learned (ML) potentials and their growing role in alchemical free energy calculations for structure-enabled drug discovery, and close with a provocative opportunity for the future of computer-aided drug discovery. [PDF]

OpenEye CUP XXI talk - A Moonshot on Theory and Practice

I was thrilled to be able to join the OpenEye CUP XXI meeting—the first meeting I have attended in person in two years (after the last OpenEye CUP meeting)—to present lessons learned from the COVID Moonshot. You can find a copy of my slides here: [PDF]

CUP XVII talk slides

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I had the great pleasure of being the final speaker at OpenEye's ever-stimulating CUP meeting in Santa Fe, NM, now in its 17th year. David Mobley and I were able to demonstrate the ease by which hydration free energies could be computed on GPUs in the cloud using open source tools.

Many people requested a copy of my slides, so here they are! [PDF]