Multi-Scale Computational and Theoretical Methods in Molecular Biophysics

Presentations

• Coarse-grained simulations elucidate the role of Inositol Hexakisphosphate (IP6) in HIV-1 mature viral capsid self-assembly

  ORAL

  March 18, 2022, 11:30 AM – March 18, 2022, 11:42 AM

  Presenters

  • Manish Gupta

    • University of Chicago

  Authors

  • Manish Gupta

    • University of Chicago

  • Gregory A Voth

    • University of Chicago

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• Tools for Local Elasticity Calculations and their Applications to Simulations of Lipid Biomembranes

  ORAL

  March 18, 2022, 11:42 AM – March 18, 2022, 11:54 AM

  Presenters

  • Andrew L Lewis

    • University of Vermont

  Authors

  • Andrew L Lewis

    • University of Vermont

  • Benjamin E Himberg

    • University of Vermont

  • Juan M Vanegas

    • University of Vermont

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• Towards a model for charge-driven protein reconstitution using dynamical self-consistent field theory

  ORAL

  March 18, 2022, 11:54 AM – March 18, 2022, 12:06 PM

  Publication: Sylvia M. Luyben and Robert A. Wickham, "Dynamical self-consistent field theory for polyelectrolyte block copolymers in solution", in preparation.

  Presenters

  • Sylvia M Luyben

    • Univ of Guelph

  Authors

  • Sylvia M Luyben

    • Univ of Guelph

  • Robert A Wickham

    • Univ of Guelph

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• Dynamical self-consistent field theory simulation of dendritic phytoglycogen nanoparticles

  ORAL

  March 18, 2022, 12:06 PM – March 18, 2022, 12:18 PM

  Presenters

  • Benjamin E Morling

    • Univ of Guelph

  Authors

  • Benjamin E Morling

    • Univ of Guelph

  • Sylvia M Luyben

    • Univ of Guelph

  • John R Dutcher

    • Univ of Guelph
    • University of Guelph

  • Robert A Wickham

    • Univ of Guelph

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• Iterative steady-state restarting of weighted ensemble simulations

  ORAL

  March 18, 2022, 12:18 PM – March 18, 2022, 12:30 PM

  Presenters

  • John D Russo

    • Oregon Health Sciences Univ

  Authors

  • John D Russo

    • Oregon Health Sciences Univ

  • Jeremy T Copperman

    • Oregon Health Sciences Univ

  • Daniel M Zuckerman

    • Oregon Health Sciences Univ

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• Dynamic Density Functional Theory of Multicomponent Cellular Membranes

  ORAL

  March 18, 2022, 12:30 PM – March 18, 2022, 12:42 PM

  Presenters

  • Liam G Stanton

    • San Jose State University

  Authors

  • Liam G Stanton

    • San Jose State University

  • Tomas Oppelstrup

    • Lawrence Livermore National Laboratory

  • Helgi I Ingolfsson

    • Lawrence Livermore National Laboratory

  • Michael P Surh

    • Lawrence Livermore National Laboratory

  • Felice C Lightstone

    • Lawrence Livermore National Laboratory

  • James N Glosli

    • Lawrence Livermore National Laboratory

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• Modeling the cell cycle of the minimal bacterial cell JCVI-syn3A

  ORAL

  March 18, 2022, 12:42 PM – March 18, 2022, 12:54 PM

  Presenters

  • Zane R Thornburg

    • University of Illinois at Urbana-Champaign
    • University of Illinois Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

  Authors

  • Madeline L Stover

    • University of Illinois at Urbana-Champai

  • Zane R Thornburg

    • University of Illinois at Urbana-Champaign
    • University of Illinois Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

  • David M Bianchi

    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

  • Troy A Brier

    • Univeristy of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

  • Benjamin R Gilbert

    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

  • James Saenz

    • Technical University in Dresden
    • Technische Universitat Dresden

  • Clyde A Hutchison III

    • J. Craig Venter Institute

  • John I Glass

    • J. Craig Venter Institute

  • Zaida (Zan) Luthey-Schulten

    • University of Illinois at Urbana-Champaign
    • University of Illinois Urbana-Champaign
    • University of Illinois at Urbana-Champaign Department of Chemistry

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• Coarse-grained simulations of RNAs allowing for conformational transitions of the sugar pucker

  ORAL

  March 18, 2022, 12:54 PM – March 18, 2022, 1:06 PM

  Presenters

  • Yiheng Wu

    • University of Chicago

  Authors

  • Yiheng Wu

    • University of Chicago

  • Riccardo Alessandri

    • University of Chicago

  • Aria E Coraor

    • University of Chicago

  • Tobin R Sosnick

    • University of Chicago

  • Juan De Pablo

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

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• Building Stimuli-Responsive Nanoparticle Assemblies In Polymer Matrix and Solutions

  ORAL

  March 18, 2022, 1:06 PM – March 18, 2022, 1:18 PM

  Presenters

  • Pothukuchi Rajesh Pavan

    • Indian Institute of Technology, Gandhinagar

  Authors

  • Pothukuchi Rajesh Pavan

    • Indian Institute of Technology, Gandhinagar

  • Mithun Radhakrishna

    • Assistant Professor
    • Indian Institute of technology Gandhinagar
    • IIT Gandhinagar

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• Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations

  ORAL

  March 18, 2022, 1:18 PM – March 18, 2022, 1:30 PM

  Publication: In preparation:
  "Data-driven discovery of cardiolipin-selective smallmolecules by computational active learning"
  Bernadette Mohr, Kirill Shmilovich, Isabel Kleinwächter, Dirk Schneider, Andrew L.Ferguson, and Tristan Bereau
  
  In preparation:
  "A novel cardiolipin-binder isolated via data-driven and in vitro screening"
  Isabel Kleinwächter, Bernadette Mohr, Aljoscha Joppe, Nadja Hellmann, Tristan Bereau, Heinz Osiewacz, and Dirk Schneider

  Presenters

  • Bernadette Mohr

    • University of Amsterdam

  Authors

  • Bernadette Mohr

    • University of Amsterdam

  • Kirill Shmilovich

    • University of Chicago

  • Isabel S Kleinwächter

    • Johannes Gutenberg University Mainz

  • Dirk Schneider

    • Johannes Gutenberg University of Mainz

  • Andrew L Ferguson

    • University of Chicago

  • Tristan Bereau

    • University of Amsterdam, Max Planck Institute for Polymer Research Mainz

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• Simulating the molecular processes of living matter - what is missing from current models

  ORAL · Invited

  March 18, 2022, 1:30 PM – March 18, 2022, 2:06 PM

  Publication: K. Kaszuba et al., PNAS 112, 4334-4339 (2015)
  R.O. Paananen et al., J Phys Chem Lett 10, 3893-3898 (2019)
  P.C. Casarotto et al., Cell 184, 1299-1313.e19 (2021)

  Presenters

  • Ilpo Vattulainen

    • University of Helsinki, Finland

  Authors

  • Ilpo Vattulainen

    • University of Helsinki, Finland

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