Klaus Schulten Memorial Symposium
November 7-9, 2017

Day 1: Tuesday November 7, 2017

8:00am Breakfast
8:30am Opening Remarks by:
James C. Phillips, Beckman Institute, National Center for Supercomputing Applications, University of Illinois
Wen-Mei Hwu, Electrical and Computer Engineering, Coordinated Science Lab, University of Illinois
John E. Stone, Beckman Institute, University of Illinois
Yann R. Chemla, Department of Physics and NSF Center for the Physics of Living Cells, University of Illinois
Session 1: Emad Tajkhorshid, University of Illinois (chair)
9:05am “Towards Simulating the Minimal Cell” Zaida “Zan” Luthey-Schulten, University of Illinois
9:40am “Synergy Between NMR, Cryo-EM and Large-scale MD Simulations—An All-atom Model of a Native HIV Capsid” Angela M. Gronenborn, University of Pittsburgh School of Medicine
10:20am Break
10:30am “Pursuing Klaus’ Vision: Folding Chromatin Fibers by Mesoscale Simulations” Tamar Schlick, New York University
11:10am “Force Propagation in Biomolecular Complexes: in-vitro Meets in-silico Hermann E. Gaub, Ludwig-Maximilians-Universität
11:50am Video: Memorial Tribute
12:00pm Lunch
Session 2: Attila Szabo, National Institutes of Health (chair)
1:20pm “Cryo-electron Tomography or the Challenge of Doing Structural Biology in situ” Wolfgang Baumeister, Max Planck Institute of Biochemistry
2:00pm “Using Computer Simulations to Advance our Understanding of Biological Systems at the Atomic Level” Benoît Roux, University of Chicago
2:40pm “Proton-coupled Electron Transfer in Enzymes and Photoreceptor Proteins” Sharon Hammes-Schiffer, University of Illinois
3:20pm Video: Biophysical Society Interview
3:25pm Break
3:40pm “Klaus’ Computational Microscope Applied to Harvesting, Transfer, and Trapping Solar Energy for Photosynthesis” Neil Hunter, University of Sheffield
4:20pm “Reaction Paths, Stochastic Modeling, and the Mean First Passage Time” Ron Elber, University of Texas at Austin
5:00pm “Capturing Biological Membranes and Membrane Proteins in Action Using Advanced Simulation Technologies” Emad Tajkhorshid, University of Illinois
5:40pm Closing Remarks by Theodore “Ted” Brown, Founding Director of the Beckman Institute, University of Illinois
6:00pm Reception in Beckman Atrium


Day 2: Wednesday November 8, 2017

8:00am Breakfast
8:30am Opening Remarks by:
William Gropp, National Center for Supercomputing Applications
Mark Berger, NVIDIA Corporation
Laxmikant “Sanjay” Kale, Computer Science, University of Illinois
Session 3: Chris Chipot, University of Illinois (Chair)
9:00am “Towards a Mechanistic Understanding of Ribosomal Function” Helmut Grubmuller, Max Planck Institute for Biophysical Chemistry
9:40am “Physics of DNA and Chromatin Function” Taekjip Ha, Johns Hopkins University
10:20am Break
10:30am “Molecular-level Description of Excitation Energy Transfer in Light-harvesting Systems” Ulrich Kleinekathöfer, Jacobs University Bremen
11:10am “Computational Microscopy of Biological and Synthetic Nanopores” Aleksei Aksimentiev, University of Illinois
11:50am Luncheon
Session 4: Alek Aksimentiev, University of Illinois (Chair)
1:10pm Video: Protein Folding Sculpture
1:20pm “Molecular Mechanisms of Synaptic Neurotransmitter Release” Axel T. Brunger, Stanford University and Howard Hughes Medical Institute
2:00pm “Over a Decade of Studying Membrane-protein Insertion” James “JC” Gumbart, Georgia Institute of Technology
2:40pm “Molecular Simulation at the Mesoscale” Rommie E. Amaro, University of California, San Diego
3:20pm Video: Beckman Institute Interview
3:25pm Break
3:40pm “Opening Windows into the Cell: Bringing Structure to Cell Biology using Cryo-electron Microscopy” Elizabeth Villa, University of California, San Diego
4:20pm “Molecular Simulations of Lipid Membrane Sensing and Remodeling Dynamics” Gerhard Hummer, Max Planck Institute of Biophysics and Goethe University
5:00pm “Accurate Prediction of Membrane Permeabilities in Rational Lead Discovery” Chris Chipot, University of Illinois and Centre National de la Recherché Scientifique
5:40pm Closing Remarks Sir Anthony Leggett, University of Illinois and Nobel Laureate (2003, Physics)


Day 3: Thursday November 9, 2017

8:00am Breakfast
8:30am Opening Remarks by:
Jeffrey Moore, Director, Beckman Institute, University of Illinois
Tamer Basar, Center for Advanced Study, Electrical and Computer Engineering, University of Illinois
Session 5:   Zan Luthey-Schulten, University of Illinois (chair)
9:00am “In situ Structures of Molecular Complexes by Cryo-electron Tomography” Peijun Zhang, University of Oxford
9:40am “Large-scale Molecular Dynamics Simulations of Cadherin Complexes” Marcos Sotomayor, the Ohio State University
10:20am “Magnetic Compass Sense of Migratory Birds: A Perspective” Ilia Solov’yov, University of Southern Denmark
10:50am Break
11:00am “Building a Bridge from Molecular Simulation to Understand How Bacteria Work” Peter Freddolino, University of Michigan
11:30am “Computational Drug Discovery: From Proteome to Drugs” Jerome Baudry, University of Alabama, Huntsville
12:00pm Closing Remarks by Organizing Committee
12:10pm Luncheon