Multi-Scale Computational and Theoretical Methods in Molecular Biophysics
FOCUS · Z06 · ID: 46205
Presentations
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Coarse-grained simulations elucidate the role of Inositol Hexakisphosphate (IP6) in HIV-1 mature viral capsid self-assembly
ORAL
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Presenters
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Manish Gupta
University of Chicago
Authors
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Manish Gupta
University of Chicago
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Gregory A Voth
University of Chicago
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Tools for Local Elasticity Calculations and their Applications to Simulations of Lipid Biomembranes
ORAL
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Presenters
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Andrew L Lewis
University of Vermont
Authors
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Andrew L Lewis
University of Vermont
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Benjamin E Himberg
University of Vermont
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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
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Publication: Sylvia M. Luyben and Robert A. Wickham, "Dynamical self-consistent field theory for polyelectrolyte block copolymers in solution", in preparation.
Presenters
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Sylvia M Luyben
Univ of Guelph
Authors
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Sylvia M Luyben
Univ of Guelph
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Robert A Wickham
Univ of Guelph
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Dynamical self-consistent field theory simulation of dendritic phytoglycogen nanoparticles
ORAL
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Presenters
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Benjamin E Morling
Univ of Guelph
Authors
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Benjamin E Morling
Univ of Guelph
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Sylvia M Luyben
Univ of Guelph
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John R Dutcher
Univ of Guelph, University of Guelph
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Robert A Wickham
Univ of Guelph
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Iterative steady-state restarting of weighted ensemble simulations
ORAL
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Presenters
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John D Russo
Oregon Health Sciences Univ
Authors
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John D Russo
Oregon Health Sciences Univ
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Jeremy T Copperman
Oregon Health Sciences Univ
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Daniel M Zuckerman
Oregon Health Sciences Univ
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Dynamic Density Functional Theory of Multicomponent Cellular Membranes
ORAL
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Presenters
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Liam G Stanton
San Jose State University
Authors
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Liam G Stanton
San Jose State University
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Tomas Oppelstrup
Lawrence Livermore National Laboratory
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Helgi I Ingolfsson
Lawrence Livermore National Laboratory
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Michael P Surh
Lawrence Livermore National Laboratory
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Felice C Lightstone
Lawrence Livermore National Laboratory
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James N Glosli
Lawrence Livermore National Laboratory
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Modeling the cell cycle of the minimal bacterial cell JCVI-syn3A
ORAL
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Presenters
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Zane R Thornburg
University of Illinois at Urbana-Champaign, University of Illinois Urbana-Champaign, University of Illinois at Urbana-Champaign Department of Chemistry
Authors
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Madeline L Stover
University of Illinois at Urbana-Champai
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Zane R Thornburg
University of Illinois at Urbana-Champaign, University of Illinois Urbana-Champaign, University of Illinois at Urbana-Champaign Department of Chemistry
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David M Bianchi
University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign Department of Chemistry
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Troy A Brier
Univeristy of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign Department of Chemistry
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Benjamin R Gilbert
University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign Department of Chemistry
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James Saenz
Technical University in Dresden, Technische Universitat Dresden
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Clyde A Hutchison III
J. Craig Venter Institute
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John I Glass
J. Craig Venter Institute
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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
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Presenters
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Yiheng Wu
University of Chicago
Authors
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Yiheng Wu
University of Chicago
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Riccardo Alessandri
University of Chicago
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Aria E Coraor
University of Chicago
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Tobin R Sosnick
University of Chicago
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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
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Presenters
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Pothukuchi Rajesh Pavan
Indian Institute of Technology, Gandhinagar
Authors
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Pothukuchi Rajesh Pavan
Indian Institute of Technology, Gandhinagar
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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
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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 SchneiderPresenters
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Bernadette Mohr
University of Amsterdam
Authors
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Bernadette Mohr
University of Amsterdam
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Kirill Shmilovich
University of Chicago
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Isabel S Kleinwächter
Johannes Gutenberg University Mainz
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Dirk Schneider
Johannes Gutenberg University of Mainz
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Andrew L Ferguson
University of Chicago
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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
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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
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Ilpo Vattulainen
University of Helsinki, Finland
Authors
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Ilpo Vattulainen
University of Helsinki, Finland
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