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Machine Learning for Biomolecular Design and Simulation

FOCUS · C04 · ID: 381261

Presentations

  • Rational optimization of drug-membrane selectivity by computational screening

    ORAL

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    Presenters

    • Bernadette Mohr

      Van ‘t Hoff Institute for Molecular Sciences, Informatics Institute, University of Amsterdam

    Authors

    • Bernadette Mohr

      Van ‘t Hoff Institute for Molecular Sciences, Informatics Institute, University of Amsterdam

    • Kirill Shmilovich

      Pritzker School of Molecular Engineering, University of Chicago

    • Tristan Bereau

      University of Amsterdam, Van 't Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Van ‘t Hoff Institute for Molecular Sciences, Informatics Institute, University of Amsterdam

    • Andrew Ferguson

      University of Chicago, Pritzker School of Molecular Engineering, University of Chicago

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  • Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning

    ORAL

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    Presenters

    • Yang Yang

      Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

    Authors

    • Yang Yang

      Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

    • Ka Un Lao

      Department of Chemistry and Chemical Biology, Cornell University

    • David M. Wilkins

      Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

    • Andrea Grisafi

      École Polytechnique Federale de Lausanne, Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

    • Michele Ceriotti

      Ecole polytechnique federale de Lausanne, Ecole Polytechnique Federale de Lausanne, Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, École Polytechnique Federale de Lausanne, Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

    • Robert Distasio

      Chemistry and Chemical Biology, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Cornell University, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

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  • Machine learning for DNA self-assembly: a numerical case study

    ORAL

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    Presenters

    • Jörn Appeldorn

      Institute of Physics, Johannes Gutenberg University Mainz

    Authors

    • Jörn Appeldorn

      Institute of Physics, Johannes Gutenberg University Mainz

    • Arash Nikoubashman

      University of Mainz, Department of Physics, University of Mainz, Johannes Gutenberg University, Institute of Physics, Johannes Gutenberg University Mainz

    • Thomas Speck

      Institute of Physics, Johannes Gutenberg University Mainz

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  • Predicting Protein Developability via Convolutional Sequence Representation

    ORAL

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    Presenters

    • Alexander Golinski

      University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnnesota

    Authors

    • Alexander Golinski

      University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnnesota

    • Bryce Johnson

      University of Minnesota, School of Physics and Astronomy, University of Minnesota

    • Sidharth Laxminarayan

      University of Minnesota

    • Diya Saha

      University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnnesota

    • Sandhya Appiah

      University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnnesota

    • Benjamin Hackel

      University of Minnesota

    • Stefano Martiniani

      University of Minnesota, Chemical Engineering and Materials Science, University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnnesota

    View abstract →