N+N Workshop in High Performance Computing for Biomolecules and Materials
April 15-16, 2004
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Talks & Attendees
Talks
Papers presented at the workshop:
- Mike Finnis, Queen's University Belfast — Materials Properties, New Insights from Atomic Scale Calculations
- Peter Cummings, Vanderbilt University and Oak Ridge National Laboratory — The Emerging Discipline of Computational Nanoscience
- Michiel Sprik, University of Cambridge — Electronic Structure in Solution: Spectroscopy and Redox Chemistry
- Sharon Hammes-Schiffer, Pennsylvania State University — Hybrid Quantum-Classical Molecular Dynamics of Enzyme Reactions
- Adrian Mulholland, University of Bristol — Computational Enzymology: Modelling Enzyme Catalysis with HPC
- Alan Windle, University of Cambridge — Computational Challenges in Materials Science
- Richard Catlow, University College London — Application of High Performance Computing in Materials Chemistry
- Uzi Landman, Georgia Institute of Technology — SMALL IS DIFFERENT, From Flow and Breakup of Nanojets to Charge Transport in DNA
- Paul Madden, University of Oxford — The UK Car-Parrinello Consortium- Towards Compatibility Projects in Ab Initio MD
- Priya Vashista, University of Southern California — Multimillion Atom Simulations of Nanosystems and Billion Atom Walkthrough
- Peter Coveney, University College London — HPC, HPV and Intercontinental Teragrids for Modelling Complex Systems Coveney's web page on the TeraGyroid project can be found at http://www.realitygrid.org/teragyroid-index.html
- Klaus Schulten, University of Illinois at Urbana-Champaign and Diane Lynch, Kennesaw State University — HPC and Grid Computing for Biomolecular Modeling of Membrane Processes and Molecular Mechanisms for Lipid-Based GPCR Signaling: CB1 Receptor Activation
- Xiao Guo, Queen Mary, University of London — Multiscale Modelling and Modelling of Biointerfaces: Challenges Ahead
- Eric Jakobsson, University of Illinois at Urbana-Champaign — Computational Challenges Posed by Computer-Aided Design of Nanodevices, Co-authors Umberto Ravaioli, University of Illinois at Urbana-Champaign and Narayan Alur, University of Illinois at Urbana-Champaign.
- Asen Asenov, University of Glasgow — P3M Simulations of Ion Channels
- Charles Brooks, The Scripps Research Institute — Computational Requirements of Protein Folding Studies
- Jon Essex, University of Southampton — Computer Simulation of Biological Systems- from Drugs to the GRID
- Andy McCammon, University of California at San Diego — Multiscale Analysis of Cellular Biophysics
- Nicolas Le Novère, European Bioinformatics Institute — Toward a Computational Systems Neurobiology
- Joel Stiles, Carnegie Mellon University and Pittsburgh Supercomputing Center — Computational Challenges for Cell Modeling
Attendees
Workshop attendees came from the U.S. National Science Foundation and from research institutions across the U.K. and the U.S.
NSF Attendees
Dr. Daryl Hess, Directorate for Mathematical and Physical Sciences, Division of Materials Research
Irene Lombardo, Directorate for Computer & Information Science & Engineering, Division of Shared Cyberinfrastructure and Research
Dr. Jose Munoz, Directorate for Computer & Information Science & Engineering, Division of Shared Cyberinfrastructure and Research
Dr. Kamal Shukla, Directorate for Biological Sciences, Division of Molecular and Cellular Biosciences
Dr. Tom Weber, Directorate for Mathematical and Physical Sciences, Division of Materials Research
UK Attendees
Dr. Asen Asenov, University of Glasgow
Dr. Charlotte Capener, Biotechnology and Biological Sciences Research Council and Engineering and Physical Sciences Research Council
Professor Richard Catlow, University College London
Professor Peter Coveney, University College London
Dr. Jonathan Essex, University of Southampton
Professor Mike Finnis, Queen's University Belfast
Professor Martyn Guest, Council for the Central Laboratory of the Research Councils
Professor Xiao Guo, Queen Mary, University of London
Professor Paul Madden, University of Oxford
Dr. Adrian Mulholland, University of Bristol
Dr. Nicolas le Novère, European Bioinformatics Institute
Professor Mark Sansom, University of Oxford
Dr. Michiel Sprik, University of Cambridge
Professor Alan Windle, University of Cambridge
US Attendees
Professor Charles Brooks, The Scripps Research Institute
Professor Peter Cummings, Vanderbilt University and Oak Ridge National Laboratory
Professor Sharon Hammes-Schiffer, Pennsylvania State University
Dr. Eric Jakobsson, University of Illinois at Urbana-Champaign
Professor Michael Klein, University of Pennsylvania
Professor Uzi Landman, Georgia Institute of Technology
Professor Diane Lynch, Kennesaw State University
Professor James McCammon, University of California at San Diego
Professor Ralph Roskies, University of Pittsburgh and Pittsburgh Supercomputing Center
Professor Tamar Schlick, New York University
Professor Klaus Schulten, University of Illinois at Urbana-Champaign
Professor Joel Stiles, Carnegie Mellon University and Pittsburgh Supercomputing Center
Professor Priya Vashishta, University of Southern California
