Lectures held in the Beckman Auditorium, Room 1025 (first floor, west end of building) of the Beckman Institute

MONDAY, September 21, 2009

11:45-1:00 Registration and lunch
1:00-1:15 Klaus Schulten and Tamer Başar (Director, Beckman Institute), "Welcome" (gallery)

Session I: General Challenges (gallery) - Chair, Martin Gruebele

1:15-1:45 Michael L. Klein
“Computer Simulation: Challenges for the Next Decade and Beyond”
1:45-2:15 J. Andrew McCammon
“Prospects for Enhanced Sampling in Molecular Dynamics”
2:15-2:45 Petros Koumoutsakos
“Computational Biology = ? + Biology”
2:45-3:05 DISCUSSION
3:05-3:30 BREAK (Beckman Garden or Room 1005)

Session II: Towards Subcellular and Cellular Assemblies and Processes (gallery, gallery) - Chair, Ido Golding

3:30-4:00 Helmut Grubmόller
“Simulation of Life at the Meso-scale”
4:00-4:30 Chris Chipot
"Gliding on Multidimensional Free Energy Landscapes Using Time-dependent Biases on Collective Variables"
Gerhard Hummer's lecture was moved to Wednesday at 11:00 am
4:30-5:00 Gregory Voth
“Systematic Multiscale Modeling of Biomolecular Systems”
5:00-5:20 DISCUSSION
5:20-5:45 BREAK (garden or 1005)
5:45-6:15 Steve Harvey
“The Puzzle of Viral Packaging: What We Know, and What Still Puzzles Us”
6:15-6:45 Charles L. Brooks
“Building Virus Capsids: from Design Principles Assembly Mechanisms”
6:45-7:05 DISCUSSION
7:05-7:30 RECEPTION
7:30- DINNER
[Klaus Schulten dinner talk, “Can Modelers be Nice to Each Other?" (gallery)]

TUESDAY, September 22, 2009

Session III: Milliseconds and Beyond (gallery, gallery) - Chairs, Thom Dunning and Wen-Mei Hwu

8:30-9:00 David E. Shaw
“Unsupported Speculation on Future Opportunities and Challenges for Millisecond-Scale Molecular Dynamics Simulations”
9:00-9:30 Laxmikant Kale
“Challenges and Opportunities in Simulations of Biomolecular Systems Beyond Petascale”
9:30-10:00 Angel E. Garcia
“Microsecond Simulations of the Detailed folding/unfolding Thermodynamics of Proteins”
10:00-10:20 DISCUSSION
10:20-10:45 BREAK (garden or 1005)
10:45-11:15 Vijay Pande
“A Paradigm Shift for Simulation: Viewing Simulations from a Statistical Perspective”
11:15-11:45 Benoit Roux
“Treatment of Slow and Complex Conformational Transitions”
11:45-12:15 Zaida Luthey-Schulten
“Challenges in Simulating RNA Systems”
12:15-12:35 DISCUSSION
12:35-1:45 LUNCH

Session IV: The Big Picture (gallery) - Chair, Steve Sligar

1:45-2:15 Jeffrey Skolnick
“New Approaches to Drug Discovery and Cancer Metabolomics”
2:15-2:45 Valerie Daggett
2:45-3:15 Thorsten Ritz
“Can We Use Physics to find Laws of Biology? Towards Quantifying Biological Function in the Context of Evolutionary Constraints”
3:15-3:35 DISCUSSION
3:35-4:00 BREAK (garden or 1005)

Session V: Hand in Hand With Experiment (gallery) - Chair, Taekjip Ha

4:00-4:30 Angela Gronenborn
“Structural Studies of HIV-1 capsid: Synergy Between cryo-EM, NMR and X-ray”
4:30-5:00 Andrej Sali
“Computational Integration of Diverse Structural and Kinetic Data for Visualizing Macromolecular Assemblies and Processes”
5:00-5:30 Dave Thirumalai
“Universality and Specificity in Protein Folding”
5:30-6:00 Olga Dudko
“Single Molecules Under Force: Kinetics of Rupture in 1D and Beyond”
6:00-6:20 DISCUSSION
6:20-6:50 RECEPTION
6:50- DINNER

WEDNESDAY, September 23, 2009

Session VI: Special Systems (gallery) - Chair, Greg Timp

9:00-9:30 Richard W. Pastor
“Why Pure Lipid Systems Remain Challenging”
9:30-10:00 Emad Tajkhorshid
“Simulating The Art of Active Transport Across the Cellular Membrane”
10:00-10:30 Alek Aksimentiev
“Molecular Modeling in Nanobiotechnology”
10:30-11:00 Break (in garden or 1005)
11:00-11:30 Gerhard Hummer
 “Protein-Protein Binding: from Encounter Complexes to Multi-Protein Assemblies”
11:30-12:00 Klaus Schulten
“Molecular Assembly and Teamwork - Bridge Between Inanimate and Animate Matter”
12:00-1:00 LUNCH


Note: program subject to change.