Free Energy Mapping in Biology and Materials Science I

Presentations

• Using the relative entropy to sample free energy landscapes with transferable coarse-grained models

  Invited

  March 8, 2018, 8:00 AM – March 8, 2018, 8:36 AM

  Presenters

  • M. Scott Shell

    • Univ of California - Santa Barbara
    • Chemical Engineering, University of California Santa Barbara

  Authors

  • M. Scott Shell

    • Univ of California - Santa Barbara
    • Chemical Engineering, University of California Santa Barbara

  • Tanmoy Sanyal

    • Chemical Engineering, University of California Santa Barbara

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• Addressing Temperature Transferability of structure based Coarse Graining Models

  ORAL

  March 8, 2018, 8:36 AM – March 8, 2018, 8:48 AM

  Presenters

  • David Rosenberger

    • Technische Universität Darmstadt

  Authors

  • David Rosenberger

    • Technische Universität Darmstadt

  • Nico van der Vegt

    • Technische Universität Darmstadt
    • Chemistry, Technische Universitaet Darmstadt

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• Monte Carlo Sampling with Layered Auxiliary Potentials

  ORAL

  March 8, 2018, 8:48 AM – March 8, 2018, 9:00 AM

  Presenters

  • Michael Webb

    • Argonne Natl Lab

  Authors

  • Michael Webb

    • Argonne Natl Lab

  • Nicholas Jackson

    • Argonne Natl Lab
    • The Institute for Molecular Engineering, Argonne National Lab

  • Juan De Pablo

    • Institute for Molecular Engineering, The University of Chicago
    • Institute for Molecular Engineering, Univ of Chicago
    • Institute for molecular engineering, The University of Chicago
    • University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • The Institute for Molecular Engineering, The University of Chicago
    • Institute of Molecular Engineering, University of Chicago

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• Molecular enhanced sampling with autoencoders: On-the-fly nonlinear collective variable discovery and accelerated free energy landscape exploration

  ORAL

  March 8, 2018, 9:00 AM – March 8, 2018, 9:12 AM

  Presenters

  • Wei Chen

    • Univ of Illinois - Urbana

  Authors

  • Wei Chen

    • Univ of Illinois - Urbana

  • Andrew Ferguson

    • Univ of Illinois - Urbana
    • Materials Science, University of Illinois at Urbana-Champaign
    • Material science and engineering, Univ of Illinois - Urbana

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• Extracting collective motions underlying nucleosome dynamics via nonlinear manifold learning

  ORAL

  March 8, 2018, 9:12 AM – March 8, 2018, 9:24 AM

  Presenters

  • Ashley Guo

    • Institute for Molecular Engineering, Univ of Chicago
    • Univ of Chicago

  Authors

  • Ashley Guo

    • Institute for Molecular Engineering, Univ of Chicago
    • Univ of Chicago

  • Joshua Lequieu

    • Univ of Chicago
    • University of California Santa Barbara

  • Joshua Moller

    • Univ of Chicago
    • University of Chicago

  • Juan De Pablo

    • Institute for Molecular Engineering, The University of Chicago
    • Institute for Molecular Engineering, Univ of Chicago
    • Institute for molecular engineering, The University of Chicago
    • University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • The Institute for Molecular Engineering, The University of Chicago
    • Institute of Molecular Engineering, University of Chicago

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• Learning Free Energies from Molecular Simulation using Artificial Neural Networks

  ORAL

  March 8, 2018, 9:24 AM – March 8, 2018, 9:36 AM

  Presenters

  • Hythem Sidky

    • Chemical and Biomolecular Engineering, University of Notre Dame
    • Univ of Notre Dame
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame

  Authors

  • Hythem Sidky

    • Chemical and Biomolecular Engineering, University of Notre Dame
    • Univ of Notre Dame
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame

  • Jonathan Whitmer

    • Chemical & Biomolecular Engineering, University of Notre Dame
    • Chemical and Biomolecular Engineering, University of Notre Dame
    • Univ of Notre Dame
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame

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• Using Free Energy Perturbation to Differentiate ssDNA-Wrapped Single-Walled Carbon Nanotube Complexes

  ORAL

  March 8, 2018, 9:36 AM – March 8, 2018, 9:48 AM

  Presenters

  • Kevin Hinkle

    • Materials Science and Engineering Division, NIST -Natl Inst of Stds & Tech

  Authors

  • Kevin Hinkle

    • Materials Science and Engineering Division, NIST -Natl Inst of Stds & Tech

  • Frederick Phelan Jr.

    • Materials Science and Engineering Division, NIST -Natl Inst of Stds & Tech
    • Materials Science & Engineering, NIST -Natl Inst of Stds & Tech
    • National Institute of Standards and Technology

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• Adaptive Enhanced Sampling with FUNN: Force-biasing Using Neural Networks

  ORAL

  March 8, 2018, 9:48 AM – March 8, 2018, 10:00 AM

  Presenters

  • Emre Sevgen

    • Institute for Molecular Engineering, Univ of Chicago

  Authors

  • Ashley Guo

    • Institute for Molecular Engineering, Univ of Chicago
    • Univ of Chicago

  • Emre Sevgen

    • Institute for Molecular Engineering, Univ of Chicago

  • Hythem Sidky

    • Chemical and Biomolecular Engineering, University of Notre Dame
    • Univ of Notre Dame
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame

  • Jonathan Whitmer

    • Chemical & Biomolecular Engineering, University of Notre Dame
    • Chemical and Biomolecular Engineering, University of Notre Dame
    • Univ of Notre Dame
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame

  • Juan De Pablo

    • Institute for Molecular Engineering, The University of Chicago
    • Institute for Molecular Engineering, Univ of Chicago
    • Institute for molecular engineering, The University of Chicago
    • University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • The Institute for Molecular Engineering, The University of Chicago
    • Institute of Molecular Engineering, University of Chicago

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• Path-Accelerated Molecular Dynamics: Parallelizing Molecular Dynamics in Time using Path Integrals

  ORAL

  March 8, 2018, 10:00 AM – March 8, 2018, 10:12 AM

  Presenters

  • Jorge Rosa

    • Division of Chemistry and Chemical Engineering, California Institute of Technology

  Authors

  • Jorge Rosa

    • Division of Chemistry and Chemical Engineering, California Institute of Technology

  • Bin Zhang

    • Department of Chemistry, Massachusetts Institute of Technology

  • Thomas Miller

    • Caltech
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Chemistry and Chemical Engineering, Caltech
    • California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech
    • Chemistry & Chemical Engineering, Caltech

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• ABSTRACT WITHDRAWN

  March 8, 2018, 10:12 AM – March 8, 2018, 10:24 AM

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• Metadynamics study of protein crystal nucleation and growth

  ORAL

  March 8, 2018, 10:24 AM – March 8, 2018, 10:36 AM

  Presenters

  • Jens Glaser

    • Chemical Engineering, Univ of Michigan - Ann Arbor

  Authors

  • Jens Glaser

    • Chemical Engineering, Univ of Michigan - Ann Arbor

  • Sharon Glotzer

    • Chemical Engineering, Univ of Michigan - Ann Arbor
    • Univ of Michigan - Ann Arbor
    • Department of Chemical Engineering, University of Michigan - Ann Arbor
    • Department of Chemical Engineering, University of Michigan
    • Chemical Engineering, University of Michigan
    • Department of Chemical Engineering, Univ of Michigan - Ann Arbor

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