Klaus Schulten Memorial Symposium
November 7-9, 2017

Day 1: Tuesday November 7, 2017

8:00am Breakfast
8:30am Opening Remarks by:
James Phillips, NCSA
Wen-Mei Hwu, University of Illinois
John Stone, University of Illinois
Session 1: Emad Tajkhorshid, University of Illinois (chair)
9:00am “Towards Simulating the Minimal Cell” 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 Gronenborn, University of Pittsburgh
10:20am Break
10:30am “Pursuing Klaus’s vision: Folding chromatin fibers by mesoscale simulations” Tamar Schlick, New York University
11:50am Video: Memorial Tribute
11:10am “Force and Function and the synergy between in-vitro and in-silico single molecular experiments” Herman Gaub, Ludwig-Maximilians-Universität
11:50am Luncheon
Session 2: Attila Szabo, NIH (chair)
1:20pm “Cryo-Electrontomography or the Challenge of Doing Structural Biology in situ” Wolfgang Baumeister, Max Planck Institute of Biochemistry
2:00pm title TBD Benoit 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, Austin
5:00pm “Capturing Biological Membranes and Membrane Proteins in Action Using Advanced Simulation Technologies” Emad Tajkhorskid, University of Illinois
5:40pm Closing Remarks by Ted Brown, Founding Director of the Beckman Institute
6:00pm Reception in Beckman Atrium


Day 2: Wednesday November 8, 2017

8:00am Breakfast
8:30am Opening Remarks by:
William Gropp, NCSA
Mark Berger, NVIDIA
Sanjay Kale, University of Illinois
Session 3: Chris Chipot, University of Illinois (Chair)
9:00am “Towards a Mechanistic Understanding of Ribosomal Function” Helmut Grubmueller, MPI Goettingen
9:40am “Physics of DNA and Chromatin Function” Taekjip Ha, Johns Hopkins University
10:20am Break
10:30am “Following a Klaus Schulten Legacy by Using Rigorous Analysis of Allostery to focus the lens on Dynamic Biomolecular Systems” Harel Weinstein, Cornell Medical College
11:10am “Computational Microscopy of Biological and Synthetic Nanopores” Alek 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 Brunger, Stanford University
2:00pm “Over a decade of studying membrane-protein insertion” JC Gumbart, Georgia Institute of Technology
2:40pm “Molecular Simulation at the Mesoscale” Rommie 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 for Biophysics
5:00pm “Accurate prediction of membrane permeabilities in rational lead discovery” Christophe Chipot, University of Illinois and CNRS
5:40pm Closing Remarks – TBD


Day 3: Thursday November 9, 2017

8:00am Breakfast
8:30am Opening Remarks by:
Jeffrey Moore (Director, Beckman Institute)
Tamer Basar (Center for Advanced Study)
Session 5:   Zan Luthey-Schulten, University of Illinois (chair)
9:00am “In situ structures of molecular complexes by cryo-electron tomography” Peijun Zhang, Oxford University
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 “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
12:00 Noon Closing Remarks by Organizing Committee
12:10 Noon Luncheon