Exploring Free Energy Landscapes in Biology and Materials Science I
FOCUS · B21 ·
Presentations
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Incorporating experimental data into long timescale simulations of macromolecules
Invited
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Presenters
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Cecilia Clementi
- Department of Chemistry, Rice University
Authors
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Cecilia Clementi
- Department of Chemistry, Rice University
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Complex landscape of the epithelial-mesenchymal transition
ORAL
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Presenters
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Caterina La Porta
- University of Milan
Authors
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Francesc Font Clos
- University of Milan
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Stefano Zapperi
- University of Milan
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Caterina La Porta
- University of Milan
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Peptide Aggregation in Solution and Interaction with Inorganic Surfaces: A Metadynamics Investigation
ORAL
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Presenters
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Janani Sampath
- Chemical Engineering, University of Washington
Authors
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Janani Sampath
- Chemical Engineering, University of Washington
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Jim Pfaendtner
- Chemical Engineering, University of Washington
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All-Atom Structure-Based Model of RNA with Explicit Electrostatics and Explicit Treatment of Mobile Ions
ORAL
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Presenters
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Ailun Wang
- Chemistry, Boston College
Authors
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Ailun Wang
- Chemistry, Boston College
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Mariana Levi
- Physics, Northeastern University
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Udayan Mohanty
- Chemistry, Boston College
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Paul Whitford
- Physics, Northeastern University
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Helix Mediated Aggregation in Poly-Glutamine Tracts
ORAL
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Presenters
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Mehmet Sayar
- Koc University
Authors
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Mehmet Sayar
- Koc University
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Boltzmann Generators: Deep Learning of Thermodynamics and Efficient Monte Carlo
ORAL
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Presenters
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Frank Noe
- Free University of Berlin
Authors
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Frank Noe
- Free University of Berlin
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Nonlinear and Hierarchical Discovery of Slow Molecular Modes using Sequential Learning with Natural Constraints
ORAL
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Presenters
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Wei Chen
- Physics, University of Illinois at Urbana-Champaign
Authors
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Wei Chen
- Physics, University of Illinois at Urbana-Champaign
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Hythem Sidky
- University of Notre Dame
- Institute for Molecular Engineering, University of Chicago
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Andrew L Ferguson
- Institute for Molecular Engineering, University of Chicago
- The Institute for Molecular Engineering, University of Chicago
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Learning reaction coordinate on-the-fly for sampling complex biomolecular systems with SGOOP and metadynamics
ORAL
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Presenters
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Debabrata Pramanik
- Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, USA
Authors
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Debabrata Pramanik
- Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, USA
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Adam Kells
- Department of Chemistry, King’s College London, United Kingdom
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Zachary Smith
- Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park, USA
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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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Understanding Binding Dynamics in Host-Guest Systems with Advanced Sampling Simulations
ORAL
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Presenters
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Anne Leonhard
- University of Notre Dame
Authors
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Anne Leonhard
- University of Notre Dame
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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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ζ-Glycine: Insight into the Mechanism of a Polymorphic Phase Transition
ORAL
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Presenters
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Stefano de Gironcoli
- Condensed Matter Physics, International School for Advanced Studies
- International School for Advanced Studies
Authors
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Craig L. Bull
- ISIS Facility, Rutherford Appleton Laboratory
- ISIS Neutron and Muon Source
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Giles Flowitt-Hill
- ISIS Neutron and Muon Source
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Stefano de Gironcoli
- Condensed Matter Physics, International School for Advanced Studies
- International School for Advanced Studies
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Emine Kucukbenli
- Condensed Matter Physics, International School for Advanced Studies
- International School for Advanced Studies
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Simon Parsons
- The University of Edinburgh
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Cong-Huy Pham
- International School for Advanced Studies
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Helen Playford
- ISIS Neutron and Muon Source
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Matthew G. Tucker
- Oak Ridge National Laboratory
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A Climbing Multi-String Method to Map Free-Energy Saddles and Minima
ORAL
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Presenters
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Gourav Shrivastav
- Department of Chemical and Biological Engineering, Drexel University
Authors
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Gourav Shrivastav
- Department of Chemical and Biological Engineering, Drexel University
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Cameron Abrams
- Department of Chemical and Biological Engineering, Drexel University
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Conformational free energy surface of cyclooctane from metadynamics in the collective variable space of autoencoder neural network
ORAL
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Presenters
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Bumjoon Seo
- Seoul National University
Authors
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Bumjoon Seo
- Seoul National University
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Seulwoo Kim
- Seoul National University
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Minhwan Lee
- Seoul National University
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Youn-Woo Lee
- Seoul National University
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Won Bo Lee
- Seoul National University
- School of Chemical and Biological Engineering, Seoul National University
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Disordered peptide chains in a coarse-grained model
ORAL
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Presenters
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Marek Cieplak
- Polish Academy of Sciences
- Institute of Physics, Polish Academy of Sciences
Authors
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Marek Cieplak
- Polish Academy of Sciences
- Institute of Physics, Polish Academy of Sciences
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Lukasz Mioduszewski
- Institute of Physics, Polish Academy of Sciences
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