Monday, May 16, 2022
15:00 – 18:30
Registration/Information
18:30 – 19:30
Welcome Reception
Tuesday, May 17, 2022
08:30 – 18:30
Registration/Information
09:00 – 09:05
Abhishek Singharoy, Arizona State University, USA
Welcome & Opening Remarks
09:05 – 09:15
Session I Protein Folding And Assembly I (From Sequence To Structure)
Gregory A. Voth, University of Chicago, USA, Chair
09:15 – 09:45
Chaok Seok, Seoul National University, South Korea
Searching Chemical Space and Protein Space in the Era of Accurate Protein Structure Prediction
09:45 – 10:15
Henry Chapman, DESY, Germany
Serial Diffractive Imaging and Crystallography with Intense X-ray Sources
10:15 – 10:30
Eliane Briand, MPI for Biophysical Chemistry, Germany *
Constant PH Molecular Dynamics in Gromacs Using Lambda Dynamics and the Fast Multipole Method
10:30 – 11:00
Coffee Break
11:00 – 11:15
Session II Dissection Of Allosteric Pathways I (Thermodynamics of Allostery)
Alberto Perez, University of Florida, USA, Chair
11:15 – 11:45
Abbas Ourmazd, University of Wisconsin-Milwaukee, USA
What Can We Learn from Machine Learning?
11:45 – 12:15
Ivet Bahar, University of Pittsburg, USA
Using Network Models for Exploring Biomolecular Function at Multiple Scales from Proteins to Chromosomes
12:15 – 12:30
Karen Palacio-Rodriquez, Sorbonne Université IMPMC, France*
Development of Predictive Approaches for Biomolecular Association Kinetics
12:30 – 13:30
Lunch
13:30 – 13:45
Session III Macromolecular interactions I (Molecular Recognition)
Rommie Amaro, University of California, San Diego, USA, Chair
13:45 – 14:15
Adrian Mulholland, University of Bristol, United Kingdom
Cloud-Enabled Dynamical Nonequilibrium Molecular Dynamics Simulations Reveal the Structural Basis for Allostery,
Signal Propagation and Networks Involved in Evolution of Catalytic Activity
14:15 – 14:45
Gerhard Hummer, Max Planck Institute, Germany
Molecular Simulations in the Era of AI and Exascale Computing: Ready for Prime Time?
14:45 – 15:00
Kumar Gaurav, Johannes Gutenburg University of Mainz, Germany*
Molecular Recognition by Phase-Separated Condensates in Small RNA Biology
15:00 – 17:00
Coffee Break / Poster Session I
17:00 – 17:15
Session IV Bottom-up Structure of Cells I (Soluble Complexes)
Petra Fromme, Arizona State University, USA, Chair
17:15 – 17:45
Zaida Luthey-Schulten, University of Illinois at Urbana-Champaign, USA
Simulating a Living Minimal Cell: An Integration of Experiment, Theory, and Simulation
17:45 – 18:15
Josh Vermaas, Michigan State University, USA*
Tracking Photosynthetic Reactant and Product Diffusion Across Cyanobacterial Carboxysomes on Exascale Computing Platforms
18:15 – 18:30
Arvind Ramanathan, Argonne National Laboratory, USA*
Visualizing the SARS-COV-2 Replication Transcription Complex with AI-Driven Adaptive Multiscale Simulations
Wednesday, May 18, 2022
08:30 – 18:30
Registration/Information
09:00 – 09:15
Session V Macromolecular Interactions II (Protein-Ligand Interactions)
Gregory A. Voth, University of Chicago, USA, Chair
09:15 – 9:45
Tamara Bidone University of Utah, USA*
Structure and Function of Integrin: From Molecular Dynamics to Adhesion Assembly
09:45 – 10:15
Greg Bowman, Washington University, USA
A First Glimpse of Exascale Computing with Folding@Home
10:15 – 10:30
Vytautas Gapsys, Max Planck Institute, Germany*
Large Scale Protein-Ligand Binding Free Energy Calculations in the Cloud and HPC Centers
10:30 – 11:00
Coffee Break
11:00 – 11:15
Session VI Dissection of Allosteric Pathways II (Kinetics of Allostery)
Arwen Pearson, University of Hamburg, Germany, Chair
11:15 – 11:45
Florence Tama, Nagoya University, Japan
Integrative Modeling to Characterize Structure and Dynamics of Biomolecules from Single-Molecule Experiments
11:45 – 12:15
Holger Stark, University of Göttingen, Germany
Atomic-Resolution Structure Determination of Proteins by Cryo-EM
12:15 – 12:30
Neelanjana Sengupta, IISER Kolkata, India*
Expectation Maximized Molecular Dynamics: Rapid Estimation of Transition Barriers in Biomolecular Free Energy Landscapes
12:30 – 13:30
Lunch
13:30 – 13:45
Session VII Protein Folding And Assembly II (From Structure To Complexes)
Petra Fromme, Arizona State University, Chair
13:45 – 14:15
Yuji Sugita, Riken, Japan
Conformational Dynamics and Functions of Proteins in Crowded Cellular Environments
14:15 – 14:45
Sarah Rauscher, University of Toronto, Canada
Molecular Simulations of Disordered and Flexible Proteins
14:45 – 15:00
Dagmar Klostermeier, University of Muenster, Germany*
Dissecting Structure, Function, and Dynamics of the Dead-Box Helicase EIF4A by Single-Molecule Fret Microscopy: Regulation
of Translation Initiation Through Modulation of Kinetic Competition Between Alternative Conformational Cycle
15:00 – 17:00
Coffee Break/Poster Session II
17:00 – 17:15
Session VIII Bottom-up Structure of Cells II (Membrane-Bound Complexes)
Christophe Chipot, Central National de la Recherche Scientifique (CNRS), France , Chair
17:15 – 17:45
Syma Khalid, University of Southampton, United Kingdom
Molecular Simulations of Gram-Negative Bacterial Cell Envelopes: A Complex Picture is Emerging
17:45 – 18:15
Oliver Beckstein, Arizona State University, USA
Molecular Mechanisms of Transporter Membrane Proteins
18:15 – 18:30
Karolina Mikulska, Nicolaus Copernicus University in Torun, Poland*
The Role of PE-Binding Protein 1 in the Ferroptosis Process
Thursday, May 19, 2022
08:30 – 13:30
Free Time
13:30 – 18:45
Registration/Information
13:30 – 13:45
Session IX Dissection of Allosteric Pathways III (Controlling Induced-Fit)
Alberto Perez, University of Florida, USA, Chair
13:45 – 14:15
Banu Ozkan, Arizona State University, USA
Protein Dynamics and Function Through the Lens of Evolution
14:15 – 14:45
Nathalie Reuter, University of Bergen, Norway
Deciphering the Energetics of Peripheral Protein-Membrane Interactions
14:45 – 15:00
Luise Jacobsen, University of South Denmark, Denmark*
Introducing the Automated: Ligand Searcher (Alise)
15:00 – 15:15
An Ghysels, Ghent University, Belgium
Pushing the Time Scale of Membrane Permeability Calculations
15:15 – 17:00
Coffee Break/Poster Session III
17:00 – 17:15
Session X Macromolecular Interactions III (Crowded Environments)
Abhishek Singharoy, Arizona State University, USA, Chair
17:15 – 17:45
Helmut Grubmüller, Max Planck Institute, Germany
Single Molecular Structure and Function at he Dawn of Exascale Computers
17:45 – 18:15
Emad Tajkhorshid, University of Illinois at Urbana-Champaign, USA
Novel Modeling Tools and Simulation Approaches for Exascale Structural Biology
18:15 – 18:30
Kush Coshic, University of Illinois at Urbana-Champaign, USA*
The Structure and Physical Properties of a Bacteriophage Genome Resolved through
Atomistic Molecular Dynamics Simulation
18:30 – 18:45
Benedickt Rennekamp, Heidelberg University, Germany*
Hybrid Simulations of Collagen Failure
20:00 – 23:00
Banquet
Fischclub Blankenese
Friday, May 20, 2022
08:30 – 15:45
Information
09:00 – 09:15
Session XI Protein Folding and Assembly III (Supercomplexes and Beyond)
Raimund Fromme, Arizona State University, USA, Chair
09:15 – 09:45
JC Gumbart, Georgia Tech, USA*
Combating Microbial Infections with Leadership-Class MD Simulations
09:45 – 10:15
Ulrich Kleinekathöfer, Jacobs University Bremen, Germany*
Insight from Advanced Molecular Simulation Approaches into Transport Across Bacterial Membranes
10:15 – 10:45
Ryan Cheng, Rice University, USA
A Physiochemical Basis for Chromosome Organization and Structural Heterogeniety Across Human Cell Types
10:45 – 11:15
Coffee Break
11:15 – 11:30
Session XII DNA, Nucleosomes, and Chromatin
Rosana Collepardo, University of Cambridge, United Kingdom , Chair
11:30 – 12:00
Modesto Orozco, IRB-Barcelona, Spain
New Advances in Molecular Simulations of Nucleic Acids
12:00 – 12:30
Tamar Schlick, New York University, USA
Trajectory of a Prospering Field: Biomolecular Modeling in the Age of Technology
12:30 – 12:45
Vlad Cojocaru, Hubrecht Institute, The Netherlands*
Breaths, Twists, and Turns of Free and Interacting Atomistic Nucleosomes
12:45 – 13:00
Sergio Cruz-Leon, Max Planck Institute, Germany*
Twisting DNA with Salt
13:00 – 14:00
Lunch
14:00 – 14:15
Session XIII Bottom-Up Organization of Cells III (Minimal Cell)
Rommie Amaro, University of California San Diego, USA, Chair
14:15 – 14:45
Rebecca Wade, Heidelberg Institute for Theoretical Studies, Germany
Computing Protein Binding Kinetics: Challenges in Bridging Timescales
14:45 – 15:00
Peter Tieleman, University of Calgary, Canada
Computer Simulations of Lipid-Protein Interactions
15:00 – 15:15
Rajat Punia, Indian Institute of Technology Delhi, India*
Damped Elastic Network Model in Thermal Bath Accurately Describes Lipid Bilayer Collective Dynamics
15:15 – 15:45
Closing Remarks and Biophysical Journal Poster Awards
15:45
Departure
*Short talks selected from among submitted abstracts