2007 Summer School on Computational Materials Science

Multiscale Theory, Simulation, and Reality at the Nano-Bio Interface

nanoHUB.org – reaching thousands of users with scientific simulations

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The Materials Computation Center is co-supporting the workshop "Experimental and Computational Approaches to Understanding Membrane Assemblies and Permeation" and the Summer School "Multiscale Theory, Simulation, and Reality at the Nano-Bio Interface". Visit the Meeting and School web site for more information.

Scientific Meeting: Experimental and Computational Approaches to Understanding Membrane Assemblies and Permeation

We invite you to attend a workshop on multi-scale simulation in nanoscience from July 30-August 10 at the National Center for Supercomputing Applications on the campus of the University of Illinois at Urbana-Champaign. Our goal is to create a two-week community for learning, sharing, and doing multiscale simulation with emphasis on applications in biology, in a spirit and style similar to the well-known CECAM workshops in Europe. Thanks to the generous support of the Network for Computational Nanotechnology and their NanoHUB project, financial support is available for attendance, and compute power will be freely available through your laptop. We hope to see you in Urbana-Champaign.

Dates: July 30-31, 2007
At: National Center for Supercomputing Applications (NCSA), University of Illinois at Urbana-Champaign

Scientific Meeting Agenda
Monday, July 30 Membrane Structure and Function
8:15 - 9:00 Registration and Continental Breakfast
9:00 - 9:30 AM Welcome and Overview of the Functional Protocell Concept: Eric Jakobsson, University of Illinois
9:30-10:30 Jeff Brinker, Sandia National Laboratories/University of New Mexico:Self-Assembly approaches to supported membranes, protocells, and membrane associated bio/nano interfaces
10:30-10:45 Break
10:45-11:45 Mary Kraft, Stanford University/University of Illinois: Using mass spectrometry to understand membrane organization
11:45-12:45 Lunch at NCSA
12:45-1:45 Jennifer Hovis, Purdue University: Controlling Membrane Organization with pH, electrolyte composition, and membrane chemical composition.
1:45-2:45 H. Larry Scott, Illinois Institute of Technology: Multiscale Methods to Simulate and Predict Membrane Organization: Atomistic Molecular Dynamics to Mean Field Langevin Dynamics
2:45-3:15 Break
3:15-4:15 Emad Tajkhorshid, University of Illinois: Multiscale Methods to Simulate Membrane Organization: Combining all-atom and coarse-grained models to simulate transport across lipid bilayers
4:15-5:00 Yong Jiang, Emory University: Molecular modeling of lipid bilayer edge and hybrid-MCMD method: Implementation and application
5:00-6:00 Discussion and volunteer contributions (Audience members will be invited to show a couple of relevant slides)
6:00-8:00 Joint Reception (at NCSA) with the Center for Cellular Mechanics (CCM) Summer Course on Cell Mechano-sensitivity
   
Tuesday, July 31 Permeation and Transport
8:15 - 9:00 Registration and Continental Breakfast
9:00-9:15 Announcements, etc.
9:15-10:15 Patrick Barth, University of Washington: Prediction of Membrane Protein Structure
10:15-10:45 Break
10:45-11:45 Vishwanath Jogini, University of Chicago: Spectroscopy And Modeling To Infer Channel Structure And Function
11:45-12:45 Lunch
12:45-1:45 Mike Colvin, University of California-Merced: Unstructured Proteins and Transport
1:45-2:45 Susan Rempe, Sandia National Laboratories: Ionic Selectivity in Synthetic and Natural Channels
2:45-3:15 Break
3:15-4:00 Jay Mashl, University of Illinois: Simulating Large Scale Motions in Ion Channels
4:00-5:15 Discussion and volunteer contributions (Audience members will be invited to show a couple of relevant slides)

Registration

To register for the meeting only, please fill out the online application indicating which days you plan to attend. Registration for the meeting only will remain open until we reach expected capacity.

Summer School: Multiscale Theory, Simulation, and Reality at the Nano-Bio Interface

nanoHUB.org – reaching thousands of users with scientific simulations

Dates: August 1-10, 2007
At: National Center for Supercomputing Applications (NCSA), University of Illinois at Urbana-Champaign

Community presentations on nanoHUB usage for research, dissemination, and education. Software training on the nanoHUB development and deployment technologies. Goal is for participants to either launch a new project or significantly advance an existing project during the workshop.

Nano-Bio Computing Workshop: Continual access to high-performance computing capabilities in a user-friendly environment. Hands-on tutorials, individualized mentoring, and continual opportunities for discussion will be available. Major topics will be:

Software and computing strategies and implementation for electronic structure, classical molecular dynamics, Monte Carlo, and systems dynamics. Practical and theoretical approaches for linking simulations at different time and length scales into an integrated multiscale approach.

Use of nanoHUB-supported tools for individual and collaborative software development, dissemination, and education and training. Particular topics include Rappture tools and environment for software development, version control, parallelization, scripting, remote collaboration, and tools to facilitate materials development for education and training.

Detailed Agenda

A detailed agenda for the Meeting and Summer School is available.

Application

To apply for this meeting and summer school, please fill out the online application. The registration deadline has been extended through May 31, 2007.

Travel and other support

Travel and support stipends will be available through a grant from the National Science Foundation to the Network for Computational Nanotechnology. There is a section of the online application for the purpose of requesting such support. Lodging, breakfasts and lunches (weekdays) will be provided for all participants.

Specific Hotel and Travel Arrangements

The easiest way to travel to the University of Illinois is to fly in to Williard Airport (CMI). See the University's directions to campus for more information on traveling to Urbana/Champaign. Most local hotels supply pre-arranged shuttle service to the airport, or there are rental cars or taxis available. Here are specific directions to the NCSA building, where all events will be held.

Participants of the Summer School will be housed in a campus residence hall.

Participants of the Two-day meeting (7/30-7/31) are able to make reservations at local hotels:

Hampton Inn: The Hampton Inn is located less than a block from the NCSA building. A block of rooms is being held under the name "NCN@UIUC" for $99 per night. Call (217) 337-1100 or (800) 426-7866.

Illini Union: The Illini Union is located on campus, four blocks from the NCSA building. A block of rooms is being held under the name "NCN@UIUC" for $98 per night. Call (217) 333-1241.

Holiday Inn: The Holiday Inn is located approximately 1.4 miles from the NCSA building, but will provide shuttle service. A block of rooms is being held under the name "NCN@UIUC" for $95 per night. Call Phone: (217) 328-7900 or (800) 465-4329.

Flyer/Announcement

The workshop announcement (PDF) is available for you to download, post, and distribute.

Contact Information

For more information, please contact Dave Mattson at dmattson@uiuc.edu, (217) 244-8362.

Organizers

  • Narayan Aluru, University of Illinois
  • Eric Jakobsson, University of Illinois
  • Umberto Ravaioli, University of Ilinois
  • Dave Mattson, University of Illinois
  • Gerhard Klimeck, Purdue University
  • Michael McLennan, Purdue Univerisity

Sponsors

The National Center for Design of Biomimetic Nanoconductors is funded by Grant Number PHS 2 PN2 EY016570B from the National Institutes of Health through the NIH Roadmap for Medical Research and is based at the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign. Partner institutions include University of Chicago, Illinois Institute of Technology, Sandia National Laboratories, Wabash College, University of California, Davis, and the University of New Mexico, University of Illinois at Chicago, Weill Cornell Medical College, and the National Institute of Standards and Technology.