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Center for Nonlinear Studies |
Abstract: Molecular dynamics (MD) simulations allow us to probe complex molecular processes, from the nucleation of crystals to the function of the molecular machineries of life. In my presentation, I will showcase the power of traditional and emerging ways of using MD simulations through the combination with AI. I will first illustrate how we can use MD simulations to go from structure to mechanism by showing how the electrochemical potential across the inner mitochondrial membrane drives the rotation of the ATP synthase motor as the machine central to all life. I will then use our recent work on the mechanics and physicochemical characterization of the nuclear pore complex and its condensate-like permeability barrier to show how MD simulations allow us to integrate rich experimental data into concise models of cellular processes. I will conclude my presentation by outlining an AI-driven MD simulation algorithm that autonomously and simultaneously builds quantitative mechanistic models of complex molecular events, validates the models on the fly and in turn uses the models to accelerate the sampling. Bio: Dr. Gerhard Hummer is the Director of the Max Planck Institute of Biophysics in Frankfurt, Germany, where he heads the Department of Theoretical Biophysics. Since 2016, he is also Professor of Biophysics at Goethe University Frankfurt. He was a CNLS postdoc (1993-1996) and then a technical staff member and group leader (1996-1999). He served as the Chief of the Theoretical Biophysics Section and Deputy Chief of the Laboratory of Chemical Physics, at the National Institutes of Health (NIH). Dr. Gerhard Hummer is a Fellow of the American Physical Society (2005), a Senior Fellow of the Frankfurt Institute for Advanced Studies (2015), a recipient of the Raymond and Beverly Sackler International Prize in Biophysics (2010), the Nancy Nossal Scientific Mentorship Award at the NIH (2010), and the ISQBP Award in Computational Biology (2022). He is an Elected Member of the German National Academy of Sciences Leopoldina (2021).