Monday, May 16, 2022


15:00 – 18:30                 


18:30 – 19:30
Welcome Reception


Tuesday, May 17, 2022


08:30 – 18:30                  



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 


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

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 [email protected]

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        

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  

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  
Fischclub Blankenese


Friday, May 20, 2022

 08:30 – 15:45  

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

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


 *Short talks selected from among submitted abstracts