Advances in Molecular Dynamics Simulations: From Atomistic to Coarse Grained Models-I

Presentations

• Entropy as a collective variable

  COFFEE_KLATCH · Invited

  March 13, 2017, 8:00 AM – March 13, 2017, 8:36 AM

  Authors

  • Michele Parrinello

    • Universita' della Svizzera italiana, Lugano and ETH Zurich

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• Machine Learning of Quantum Forces: building accurate force fields for molecular dynamics simulation via ``covariant'' kernels.

  ORAL

  March 13, 2017, 8:36 AM – March 13, 2017, 8:48 AM

  Authors

  • Aldo Glielmo

    • King's College London, Physics Department

  • Peter Sollich

    • King's College London, Mathematics Department

  • Alessandro De Vita

    • Kings College London, Physics Department

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• AMOEBA 2.0: A physics-first approach to biomolecular simulations

  ORAL

  March 13, 2017, 8:48 AM – March 13, 2017, 9:00 AM

  Authors

  • Joshua Rackers

    • Washington Univ

  • Jay Ponder

    • Washington Univ

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• Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

  COFFEE_KLATCH · Invited

  March 13, 2017, 9:00 AM – March 13, 2017, 9:36 AM

  Authors

  • Peter Bolhuis

    • University of Amsterdam

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• Prediction of purification of biopharmeceuticals with molecular dynamics

  ORAL

  March 13, 2017, 9:36 AM – March 13, 2017, 9:48 AM

  Authors

  • Vincent Ustach

    • University of California, Davis

  • Roland Faller

    • Univ of California - Davis
    • University of California, Davis

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• Molecular Dynamics based lattice gas automata

  ORAL

  March 13, 2017, 9:48 AM – March 13, 2017, 10:00 AM

  Authors

  • Alexander Wagner

    • Department of Physics, North Dakota State University

  • Reza Parsa

    • Department of Physics, North Dakota State University

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• Coarse-grained molecular dynamics simulations for giant protein-DNA complexes.

  COFFEE_KLATCH · Invited

  March 13, 2017, 10:00 AM – March 13, 2017, 10:36 AM

  Authors

  • Shoji Takada

    • Kyoto University

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• Probing the Phase Behavior of Coarse-Grained Polymer Models with Nested Sampling

  ORAL

  March 13, 2017, 10:36 AM – March 13, 2017, 10:48 AM

  Authors

  • Kenneth Salerno

    • U.S. Naval Research Laboratory

  • Noam Bernstein

    • Naval Research Lab
    • U.S. Naval Research Laboratory

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• Dynamics in entangled polyethylene melts using coarse-grained models

  ORAL

  March 13, 2017, 10:48 AM – March 13, 2017, 11:00 AM

  Authors

  • Brandon L. Peters

    • Sandia National Laboratories

  • Gary S. Grest

    • Sandia National Laboratories
    • Sandia National Labs

  • K. Michael Salerno

    • U. S. Naval Research Lab
    • U. S. Naval Research

  • Anupriya Agrawal

    • Washington University in St. Louis

  • Dvora Perahia

    • Clemson University
    • Clemson University, Clemson, SC, 29631

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