Workshop I: Multiscale Modeling in Soft Matter and Bio-Physics

Part of the Long Program Bridging Time and Length Scales in Materials Science and Bio-Physics
September 26 - 30, 2005

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, September 26, 2005

Morning Session

From atomistic detail to (macro) molecular motion
8:00 - 8:50 Check-In/Breakfast (Hosted by IPAM)
8:50 - 9:00 Welcome and Opening Remarks
9:00 - 9:50
Klaus Schulten (University of Illinois at Urbana-Champaign)

"Multiscale simulations of DNA-protein, and protein-lipid complexes

9:50 - 10:20 Break
10:20 - 11:10
Joel Ireta (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

IInfinite polypeptides: An approach to study the secondary structure of proteins
Presentation (PowerPoint File)
11:10 - 12:00
12:00 - 2:00 Lunch (on your own)

Afternoon Session

The coarse-graining approach: new methods and perspectives
2:00 - 2:50
2:50 - 3:40
John Maddocks (École Polytechnique Fédérale de Lausanne (EPFL))

Parametrizations of Coarse-Grain Sequence-Dependent Models of DNA Mechanics
PDF Presentation
3:40 - 4:10 Break
4:10 - 5:00
5:00 - 7:00 Wine & Cheese Reception and Poster Session

Tuesday, September 27, 2005

Morning Session

Multiscaling and collective behaviors: insights from analytical theories
8:30 - 8:50 Continental Breakfast
9:00 - 9:50
Michael Schick (University of Washington)

A comparison of two routes to membrane fusion
Presentation (PowerPoint File)
9:50 - 10:20 Break
10:20 - 11:10
11:10 - 12:00
12:00 - 2:00 Lunch (on your own)

Afternoon Session

Water interactions and hydrophobic effect: an intrinsically multiscale problem
2:00 - 2:50
Monte Pettitt (University of Houston)

Hydrophobicity at different length scales

2:50 - 3:40
3:40 - 4:10 Break

Emerging techniques to combine multiple resolutions
4:10 - 5:00
5:00 - 5:50
Zan Luthey-Schulten (University of Illinois at Urbana-Champaign)

Using Evolutionary Concepts to Study the Function and Folding of Proteins


Wednesday, September 28, 2005

Morning Session

From atomistic detail to (macro) molecular motion
8:30 - 9:00 Continental Breakfast
9:00 - 9:50
9:50 - 10:20 Break
10:20 - 11:10
11:10 - 12:00

To Be Announced
12:00 - 6:00 Excursion to the Getty Center: lunch and afternoon visit

Thursday, September 29, 2005

Morning Session

Water interactions and hydrophobic effect: an intrinsically multiscale problem
8:30 - 8:50 Continental Breakfast
9:00 - 9:50
Jeffery Saven (University of Pennsylvania)

Solvation and the design and engineering of folding molecules

9:50 - 10:20 Break
10:20 - 11:10
Ken Dill (University of California, San Francisco)

Statistical mechanical models of water and aqueous solvation
PDF Presentation
11:10 - 12:00
Nathan Baker (Washington University in St. Louis)

Multiscale methods for biomolecular electrostatics and diffusion
Presentation (PowerPoint File)
12:00 - 2:00 Lunch (on your own)

Afternoon Session

Multiscaling and collective behaviors: insights from analytical theories
2:00 - 2:50
Alexander Grosberg (University of Minnesota, Twin Cities)

How proteins find their target on DNA? Delbruck model revisited

2:50 - 3:40
Peter Wolynes (University of California, San Diego)

Recent Successes of Energy Landscape Theory of Protein Folding

3:40 - 4:10 Break
4:10 - 5:00
5:00 - 5:50
Mrs. Bruinsma (UCLA)

Physical Models of Viruses
PDF Presentation
Presentation (PowerPoint File)

Friday, September 30, 2005

Morning Session

Emerging techniques to combine multiple resolutions
8:30 - 8:50 Continental Breakfast
9:00 - 9:50
Steve Nielsen (University of Texas at Dallas)

Coarse grained to atomistic mapping algorithm: a tool for multiscale simulations
Presentation (PowerPoint File)
9:50 - 10:20 Break
10:20 - 11:10
Mike Thorpe (Arizona State University)

Flexibility in Biomolecules: Beyond Molecular Dynamics
Presentation (PowerPoint File)
11:10 - 12:00
Kurt Kremer (Max Planck Institute for Polymer Research)

Linking Structure and Properties: Multiscale Simulations of Macromolecules
Presentation (PowerPoint File)
12:00 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
Arieh Warshel (University of Southern California)

Multiscale Modeling of Biological Functions

2:50 - 3:40 Panel Discussion
3:40 - 4:10 Break
4:10 - 5:50 Panel Discussion