In this talk, new GPU-accelerated alchemical free energy methods for prediction of absolute and relative binding free energies of ligands to protein and RNA targets are described.  These emerging technologies include parallel self-adjusted mixture sampling methods for enhanced sampling along alchemical dimensions, new approaches for treatment of softcore potentials in unified transformations, and robust reference potential book-ending" methods for fully quantum mechanical free energy corrections.  Example applications include solvation free energies of small molecules (including problematic cases involving carboxylic acids), relative ligand binding free energies to proteins (including methods to overcome the classical "end-point" problem), and prediction of activity-pH profiles of RNA enzymes (including consideration of complex coupling to conformational states and divalent metal ion binding modes).  These high-throughput computational chemistry technologies add powerful new drug discovery tools to the AMBER molecular simulation software suite.

Recent advances in alchemical free energy methods and quantum mechanical force fields for drug design in AMBER

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.