Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning II

Presentations

• Incorporating rate constants as kinetic constraints in molecular dynamics simulations

  Invited

  March 17, 2021, 4:00 PM – March 17, 2021, 4:36 PM

  Presenters

  • Peter Bolhuis

    Univ of Amsterdam

  Authors

  • Peter Bolhuis

    Univ of Amsterdam

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• Kinetics and Free Energy of Protein-Ligand Interaction Using Weighted Ensemble Milestoning (WEM)

  ORAL

  March 17, 2021, 4:36 PM – March 17, 2021, 4:48 PM

  Presenters

  • Dhiman Ray

    University of California, Irvine

  Authors

  • Dhiman Ray

    University of California, Irvine

  • Trevor Gokey

    University of California, Irvine

  • David L. Mobley

    University of California, Irvine

  • Ioan Andricioaei

    University of California, Irvine

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• Direct calculation of kinetics from free energy surfaces

  ORAL

  March 17, 2021, 4:48 PM – March 17, 2021, 5:00 PM

  Presenters

  • Kristof Bal

    Department of Chemistry, University of Antwerp

  Authors

  • Kristof Bal

    Department of Chemistry, University of Antwerp

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• Metadynamics of Paths

  ORAL

  March 17, 2021, 5:00 PM – March 17, 2021, 5:12 PM

  Presenters

  • Davide Mandelli

    Atomistic Simulations, Italian Institute of Technology

  Authors

  • Davide Mandelli

    Atomistic Simulations, Italian Institute of Technology

  • Barak Hirshberg

    Department of Chemistry and Applied Biosciences, ETH - Zurich

  • Michele Parrinello

    Atomistic Simulations, Italian Institute of Technology, Istituto Italiano di Tecnologia,Genova

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• Accurate prediction of absolute molecular process rates on multisecond time scales

  ORAL

  March 17, 2021, 5:12 PM – March 17, 2021, 5:24 PM

  Presenters

  • Steffen Wolf

    Institute of Physics, University of Freiburg

  Authors

  • Steffen Wolf

    Institute of Physics, University of Freiburg

  • Benjamin Lickert

    Institute of Physics, University of Freiburg

  • Simon Bray

    Institute of Physics, University of Freiburg

  • Gerhard Stock

    Institute of Physics, University of Freiburg

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• Square Root Approximation of the Infinitesimal Generator for Molecular Systems

  ORAL

  March 17, 2021, 5:24 PM – March 17, 2021, 5:36 PM

  Presenters

  • Luca Donati

    Freie Univ Berlin

  Authors

  • Luca Donati

    Freie Univ Berlin

  • Marcus Weber

    Zuse Institute Berlin

  • Bettina Keller

    Biology, Chemistry, Pharmacy, Freie Universität Berlin, Freie Univ Berlin

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• Adaptive sampling for rare-event kinetics

  ORAL

  March 17, 2021, 5:36 PM – March 17, 2021, 6:12 PM

  Presenters

  • Cecilia Clementi

    Rice Univ, Physics, Freie Universität Berlin

  Authors

  • Cecilia Clementi

    Rice Univ, Physics, Freie Universität Berlin

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• Switching Channels in TPS: Rare events within rare events

  ORAL

  March 17, 2021, 6:12 PM – March 17, 2021, 6:24 PM

  Presenters

  • David Swenson

    Ecole Normale Superieure de Lyon

  Authors

  • David Swenson

    Ecole Normale Superieure de Lyon

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• Unbiased trajectory-based estimation of stationary distributions and splitting probabilities

  ORAL

  March 17, 2021, 6:24 PM – March 17, 2021, 6:36 PM

  Presenters

  • John Russo

    Biomedical Engineering, Oregon Health & Science University

  Authors

  • John Russo

    Biomedical Engineering, Oregon Health & Science University

  • David Aristoff

    Colorado State University

  • Gideon Simpson

    Drexel University

  • Jeremy Copperman

    Oregon Health Sciences Univ, Biomedical Engineering, Oregon Health & Science University

  • Daniel Zuckerman

    Oregon Health Sciences Univ, Biomedical Engineering, Oregon Health & Science University

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• Accelerated estimation of long-timescale kinetics from weighted ensemble simulation via non-Markovian "microbin" analysis.

  ORAL

  March 17, 2021, 6:36 PM – March 17, 2021, 6:48 PM

  Presenters

  • Jeremy Copperman

    Oregon Health Sciences Univ, Biomedical Engineering, Oregon Health & Science University

  Authors

  • Jeremy Copperman

    Oregon Health Sciences Univ, Biomedical Engineering, Oregon Health & Science University

  • Daniel Zuckerman

    Oregon Health Sciences Univ, Biomedical Engineering, Oregon Health & Science University

  View abstract →