Exploring Free Energy Landscapes in Biology and Materials Science II

Presentations

• Direct and universal bounded entropy evaluation in complex simulations

  ORAL

  March 4, 2019, 2:30 PM – March 4, 2019, 2:42 PM

  Presenters

  • Ram Avinery

    • Tel Aviv University

  Authors

  • Ram Avinery

    • Tel Aviv University

  • Roy Beck

    • Tel Aviv University

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• Predicting shear transformation events in glasses via energy landscape sampling

  ORAL

  March 4, 2019, 2:42 PM – March 4, 2019, 2:54 PM

  Presenters

  • Bin Xu

    • Beijing Computational Science Research Center

  Authors

  • Bin Xu

    • Beijing Computational Science Research Center

  • Michael Falk

    • Johns Hopkins University

  • Jinfu Li

    • Shanghai Jiaotong University

  • Lingti Kong

    • Shanghai Jiaotong University

  View abstract →

• Utilizing finger prints to construct the disconnectivity graph.

  ORAL

  March 4, 2019, 2:54 PM – March 4, 2019, 3:06 PM

  Presenters

  • Deb De

    • University of Basel

  Authors

  • Deb De

    • University of Basel

  • Bastian Schaefer

    • University of Basel

  • Santanu Saha

    • University of Basel

  • Daniele Tomerini

    • University of Basel

  • Stefan A C Goedecker

    • University of Basel

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• Three birds with one stone: reaction coordinate, thermodynamics and kinetics from all-atom molecular simulations

  Invited

  March 4, 2019, 3:06 PM – March 4, 2019, 3:42 PM

  Presenters

  • Pratyush Tiwary

    • University of Maryland, College Park
    • Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, USA

  Authors

  • Pratyush Tiwary

    • University of Maryland, College Park
    • Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, USA

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• Nucleation Kinetics using Generalized Ensemble Simulations

  ORAL

  March 4, 2019, 3:42 PM – March 4, 2019, 3:54 PM

  Presenters

  • Xueyu Song

    • Department of Chemsitry and Ames Laboratory, Iowa State University, Ames, IA50011

  Authors

  • Muralikrishna Raju

    • Ames Laboratory, Iowa State University, Ames, IA50011

  • Deepti Ballal

    • Ames Laboratory, Iowa State University, Ames, IA50011

  • Xueyu Song

    • Department of Chemsitry and Ames Laboratory, Iowa State University, Ames, IA50011

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• Understanding inverted solubility through specialized patchy particle models

  ORAL

  March 4, 2019, 3:54 PM – March 4, 2019, 4:06 PM

  Presenters

  • Irem Altan

    • Duke University

  Authors

  • Irem Altan

    • Duke University

  • Amir Khan

    • Trinity College Dublin

  • Susan James

    • Maynooth University

  • Michelle Quinn

    • Maynooth University

  • Patrick Charbonneau

    • Chemistry, Physics, Duke University
    • Duke University

  • Jennifer McManus

    • Maynooth University

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• Spikes to Hills: A Continuation of Sticky Hard Sphere Clusters to Long Range Clusters

  ORAL

  March 4, 2019, 4:06 PM – March 4, 2019, 4:18 PM

  Presenters

  • Anthony Trubiano

    • Math, Courant Institute of Mathematical Sciences

  Authors

  • Anthony Trubiano

    • Math, Courant Institute of Mathematical Sciences

  • Miranda Holmes-Cerfon

    • Courant Institute of Mathematical Sciences, New York University
    • Math, Courant Institute of Mathematical Sciences
    • Courant Institute of Mathematical Sciences

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• Surveying the Free Energy Landscape of Attractive Colloidal Spheres

  ORAL

  March 4, 2019, 4:18 PM – March 4, 2019, 4:30 PM

  Presenters

  • Shanghui Huang

    • Chemistry and Biochemistry, University of Notre Dame

  Authors

  • Shanghui Huang

    • Chemistry and Biochemistry, University of Notre Dame

  • Jonathan Whitmer

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

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• Resolving the Interfaces in C₆₀-SubPC Organic Solar Cells Using Molecular Dynamics Simulations

  ORAL

  March 4, 2019, 4:30 PM – March 4, 2019, 4:42 PM

  Presenters

  • Jacob Tinnin

    • Department of Physics, University of Houston

  Authors

  • Jacob Tinnin

    • Department of Physics, University of Houston

  • Pengzhi Zhang

    • Center for Advanced Computing and Data Science, University of Houston

  • Eitan Geva

    • Department of Chemistry, University of Michigan

  • Barry Dunietz

    • Department of Chemistry and Biochemistry, Kent State University

  • Margaret Cheung

    • Department of Physics, University of Houston; Center for Theoretical Biological Physics, Rice University
    • Department of Physics, University of Houston
    • University of Houston; Center for Theoretical Biological Physics (Rice University)
    • Center for Theoretical Biological Physics, Rice University
    • University of Houston

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• Bivariate Transition Matrix Monte Carlo Method for Joint Density of States Calculations

  ORAL

  March 4, 2019, 4:42 PM – March 4, 2019, 4:54 PM

  Presenters

  • Yong Hwan Lee

    • University of Waterloo

  Authors

  • Yong Hwan Lee

    • University of Waterloo

  • David Yevick

    • University of Waterloo

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• Policy-guided Monte Carlo: Reinforcement-learning Markov chain dynamics

  ORAL

  March 4, 2019, 4:54 PM – March 4, 2019, 5:06 PM

  Presenters

  • Troels Bojesen

    • Department of Applied Physics, The University of Tokyo
    • University of Tokyo

  Authors

  • Troels Bojesen

    • Department of Applied Physics, The University of Tokyo
    • University of Tokyo

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• Integrating cluster algorithms and transition matrix methods

  ORAL

  March 4, 2019, 5:06 PM – March 4, 2019, 5:18 PM

  Presenters

  • David Yevick

    • University of Waterloo

  Authors

  • David Yevick

    • University of Waterloo

  • Yong Hwan Lee

    • University of Waterloo

  View abstract →