| Sunday June 6 |
| Session I |
Context |
| 7:30-7:45 PM |
Jeff Hoch, Rowland Institute for Science, Cambridge, MA USA
Opening remarks |
| 7:45-8:30 |
David Case, Scripps Research Institute, San Diego, CA USA
"Where do We Go From Here? Some Hard Problems in Determining Biomolecular Structures and Dynamics." |
| 8:30-9:15 |
Lewis Kay, University of Toronto, Toronto, Ontario Canada
"Experimental NMR Spectroscopy: A Brief Survey of an Evolving Field." |
| Monday June 7 |
| Session II |
Spectrum Analysis and Assignment |
| Discussion Leader: Jeff Hoch (Rowland, USA) |
| 9:00-9:40 AM |
Alan Stern, Rowland Institute for Science, Cambridge, MA USA
Modern Spectrum Analysis in Multidimensional NMR: A Critical Reassessment |
| 9:40-10:20 |
Tim Havel, Harvard Medical School, Boston, MA USA
"A Matrix Least-squares Approach to Estimating Distance Constraints from NOESY Spectra." |
| 10:20-10:40 |
Break/photo session |
| 10:40-11:20 |
Werner Braun, University of Texas Medical Branch, Galveston, Texas USA
"Combined Automated Assignment and 3D Structure Calculations of Proteins: Does it Work in Practice?" |
| 11:20-12:00 |
Gaetano Montelione, CABM, Rutgers University, Piscataway, NJ USA
"Automated Analysis of Protein NMR Spectra: Prognosis for Structural Genomics." |
| 12:00-12:20 |
Frank Delaglio, National Institutes of Health, Bethesda, MD USA
"Things a Nice Italian Boy Can Do With Couplings, Shifts, and Molecular Dynamics" |
| 4:00-5:30 |
Poster Session I |
| Session III |
Spectrum Analysis and Assignment |
| Discussion Leader: David Case (Scripps, USA) |
| 5:30-6:10 PM |
Bruce Johnson, Merck Research Laboratories, Rahway, NJ USA
"NMRView: New Tools for assignments and NOE analysis" |
| 6:10-6:50 |
David Wishart, University of Alberta, Edmonton, Alberta Canada
"NMR Without NOEs: Getting the Most From Your Chemical Shifts." |
| 6:50-7:30 |
Angela Gronenborn, National Institutes of Health, Bethesda, MD USA
"Structures of Protein-Protein and Protein-DNA Complexes" |
| Tuesday June 8 |
| Session IV |
Relaxing and Inducing Order |
| Discussion Leader: Oleg Jardetzky (Stanford, USA) |
| 9:00-9:40 AM |
Rafael Brüschweiler, Clark University, Worcester, MA USA
Anisotropic Motions Studied by NMR relaxation, MD, and DFT |
| 9:40-10:20 |
Gerhard Wagner, Harvard Medical School, Boston, MA USA
"NMR Studies of protein interactions" |
| 10:20-10:40 |
Break |
| 10:40-11:20 |
Ad Bax, National Institutes of Health, Bethesda, MD USA
"NMR of weakly aligned molecules." |
| 11:20-12:00 |
Jim Prestegard, University of Georgia, Athens, GA USA
"An Order Matrix Approach to the Structural and Dynamic Analysis of Residual Dipolar Couplings in Biomolecules." |
| 12:00-12:20 |
David Fushman, Rockefeller University, New York, NY USA
"Chromatic NMR relaxation approach to structure and dynamics of proteins" |
| 4:00-5:30 PM |
Poster Session II |
| Session V |
Structure Calculation |
| Discussion Leader: Tim Havel (Harvard, USA) |
| 5:30-6:10 PM |
Sandor Szalma, Molecular Simulations, Inc., San Diego, CA USA
Methodologies for NMR Structure Refinement: Direct Refinement Using NOE Intensities, Residual Dipolar Couplings, Cross-correlated Relaxation Rates and Local Ensemble Averaging |
| 6:10-6:50 |
Michael Nilges, EMBL, Heidelberg, Germany
"Optimal Use of NOE Restraints" |
| 6:50-7:30 |
Peter Güntert, ETH Hönggerberg, Zürich, Switzerland
"Torsion angle dynamics in automated NMR sturcture calculation" |
| Wednesday June 9 |
| Session VI |
MD Simulation |
| Discussion Leader: Michael Nilges (EMBL, Germany) |
| 9:00-9:40 AM |
Wilfred van Gunsteren, ETH Zentrum, Zürich, Switzerland
The effect of motional averaging on the calculation of NMR-derived structural properties |
| 9:40-10:20 |
David Pearlman, Vertex Pharmaceuticals, Cambridge, MA USA
Improved Methods for NMR Structure Determination from NOE-derived Distances and Coupling Constants |
| 10:20-10:40 |
Break |
| 10:40-11:20 |
Michael Levitt, Stanford University, Stanford, CA USA
Accurate Molecular Dynamics Simulation for NMR |
| 11:20-12:00 |
Lucia Banci, University of Florence, Florence, Italy
"Computational Aspects in NMR Spectroscopy of Paramagnetic Metalloproteins." |
| 12:00-12:20 |
Business meeting |
| Session VII |
Nucleic Acids |
| Discussion Leader: Rob Kaptein (Utrecht, Netherlands) |
| 5:10-5:30 |
Kathleen Hall, Washington University, St. Louis, MO USA
Unrestrained stochastic dynamics simulations of the RNA UUCG tetraloop using an implicit solvation model |
| 5:30-6:10 |
Joseph Puglisi, Stanford University, Stanford, CA USA
Solving biologically relevant RNA structures by NMR |
| 6:10-6:50 |
James Williamson, Scripps Research Institute, San Diego, CA USA
Approaches to NMR of Large RNAs |
| 6:50-7:30 |
Juli Feigon, UCLA, Los Angeles, CA USA
Cation Binding, folding, and interactions in DNA and RNA |
| Thursday June 10 |
| Session VIII |
Dynamic disorder, structural heterogeneity, and complexes |
| Discussion Leader: Jim Prestegard (Georgia, USA) |
| 9:00-9:40 AM |
Peter Wright, Scripps Research Institute, San Diego, CA USA
Structural and dynamical characterization of disordered states of proteins |
| 9:40-10:20 |
Christian Griesinger, J.W. Goethe-Universität, Frankfurt, Germany
Computational aspects of novel NMR parameters for the determination of structure and dynamics of biomolecules |
| 10:20-10:40 |
Break |
| 10:40-11:20 |
Christina Redfield, University of Oxford, Oxford, UK
Structure and Dynamics Probed by 15N Relaxation and Partial Sample Orientation |
| 11:20-12:00 |
Hartmut Oschkinat, Forschungsinstitut für Molekulare Pharmakolgie, Berlin, Germany
Steps towards automating the structure determination process and concepts for membrane protein structures |
| 12:00-12:20 |
Deborah Kallick, University of Minnesota, Minneapolis, MN USA
Analysis of Proton Chemical Shifts in Turns |
| Session IX |
Frontiers |
| Discussion Leader: Joseph Puglisi (Stanford, USA) |
| 5:30-6:10 |
John Markley, University of Wisconsin, Madison, WI USA
"News from NMRFAM and BMRB: Experiment Management System for Biomolecular NMR and Software Tools for Archiving and Retrieving NMR Depositions" |
| 6:10-6:50 |
Robert Kaptein, University of Utrecht, Utrecht, The Netherlands
Validation of Biomolecular NMR Structures |
