SUNDAY |
2:00 pm - 9:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 9:30 pm | Meeting Challenges in Structural Biology with NMR and Computation |
| Discussion Leader: James Prestegard (University of Georgia) |
7:40 pm - 8:20 pm | Gerhard Hummer (NIDDK, National Institutes of Health)
"Order and Disorder in Protein Assemblies"
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8:20 pm - 8:35 pm | Discussion |
8:35 pm - 9:15 pm | Jane Richardson (Duke University)
"Touring the Ensembles with Ruler and Eye"
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9:15 pm - 9:30 pm | Discussion |
MONDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Advances in Computer Aided Structure Determination |
| Discussion Leader: Antonio Rosato (University of Florence) |
9:00 am - 9:25 am | Peter Güntert (Goethe University)
"Automated Assignment and the Information Content of NMR Data"
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9:25 am - 9:35 am | Discussion |
9:35 am - 10:00 am | Oliver Lange (Technische Universität München)
"Structure Determination with CS-Rosetta"
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10:00 am - 10:10 am | Discussion |
10:10 am | Group Photo / Coffee Break |
10:50 am - 11:15 am | Thërèse Malliavin (Institut Pasteur)
"Bayesian Analysis of NMR Restraints"
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11:15 am - 11:25 am | Discussion |
11:25 am - 11:50 am | Geerten Vuister (University of Leicester)
"Improving Structural Quality of NMR-Derived Protein Structures: Lessons Learned from Experimentation, Computation and Databases"
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11:50 am - 12:00 pm | Discussion |
12:00 pm - 12:15 pm | Justin MacCallum (Stony Brook University)
"MeLD: Modeling with Limited Data"
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12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Ensemble Representations and Conformational Sampling |
| Discussion Leader: Claudio Luchinat (University of Florence) |
7:30 pm - 7:55 pm | Malene Jensen (Institut de Biologie Structurale-Jean-Pierre Ebel)
"Defining Representative Ensembles of Intrinsically Disordered States from Experimental NMR Data"
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7:55 pm - 8:05 pm | Discussion |
8:05 pm - 8:30 pm | Gottfried Otting (Australian National University)
"Structural Information from Mobile Lanthanide Tags"
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8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:05 pm | Nikolai Skrynnikov (Purdue University)
"Ensemble-Restrained MD Simulations: Accurate Structure Leads to Accurate Dynamics"
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9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Konstantin Berlin (University of Maryland)
"Sparse Ensemble Selection Method for Recovering Representative Conformational Ensembles from Underdetermined Structural Data"
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9:25 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Computer Simulations of Biomolecular Structure and Dynamics |
| Discussion Leader: Valerie Daggett (University of Washington) |
9:00 am - 9:25 am | Mikael Akke (Lund University)
"Order Parameters and Conformational Entropies: an Attempt at a Critical Assessment Based on MD Simulations"
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9:25 am - 9:35 am | Discussion |
9:35 am - 10:00 am | Heather Carlson (University of Michigan)
"Mapping Protein Surfaces with MixMD" |
10:00 am - 10:10 am | Discussion |
10:10 am | Coffee Break |
10:40 am - 11:05 am | Rebecca Wade (Heidelberg Institute for Theoretical Studies)
"Exploring the Interplay Between Molecular Flexibility and Ligand Binding by Simulation"
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11:05 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Willy Wriggers (DE Shaw Research)
"Use of Long-Timescale Molecular Dynamics for Integrative Structure Refinement"
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11:40 am - 11:50 am | Discussion |
11:50 am - 12:05 pm | Richard Jang (University of Michigan)
"Combining Protein Structure Prediction with NOE assignment"
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12:05 pm - 12:10 pm | Discussion |
12:10 pm - 12:25 pm | Paul Robustelli (Columbia University)
"Atomistic Descriptions of Protein Dynamics on Multiple Timescales From NMR Chemical Shifts"
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12:25 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Optimizing Data Acquisition and Analysis |
| Discussion Leader: Arthur Palmer (Columbia University) |
7:30 pm - 7:55 pm | Jeffrey Hoch (University of Connecticut)
"Maximum Entropy Deconvolution in Multiple Dimensions: Simultaneous Improvement in Resolution and Sensitivity"
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7:55 pm - 8:05 pm | Discussion |
8:05 pm - 8:30 pm | Vladislav Orekhov (University of Gothenburg)
"Real-Time Multi-Dimensional NMR with Non-Uniform Sampling"
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8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:05 pm | David Rovnyak (Bucknell University)
"Nonuniform Sampling for Sensitivity Enhancement in the Time Domain"
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9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Giuseppe Melacini (McMaster University)
"Mapping Allosteric Networks through the Covariance and Projection Analyses of NMR Chemical Shifts: Methods and Application to Dynamic Linkers of PKA"
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9:25 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Analyzing Metabolomic and Metabolism Data |
| Discussion Leader: David Wishart (University of Alberta) |
9:00 am - 9:25 am | Silvia Mari (R4R - Research for Rent)
"Currents and Prospects of Metabolomics Applied to the Study of Human Diseases"
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9:25 am - 9:35 am | Discussion |
9:35 am - 10:00 am | John Markley (University of Wisconsin-Madison)
"Metabolomics Databases and Computational Approaches to Data Analysis"
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10:00 am - 10:10 am | Discussion |
10:10 am | Coffee Break |
10:40 am - 11:05 am | Matthew Merritt (University of Texas Southwestern Medical Center)
"Understanding Kinetics in Living Systems Using Hyperpolarized 13C"
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11:05 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Göran Widmalm (Stockholm University)
"CASPER: A Computerized Approach for NMR Chemical Shift Predictions and Automatic Structural Elucidation of Carbohydrates"
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11:40 am - 11:50 am | Discussion |
11:50 am - 12:05 pm | Fariba Assadi-Porter (University of Wisconsin)
"Identification of Key Metabolic and Gene Target Pathways in Obesity Treatment with T1AM, an Endogenous Thyroid Hormone Derivative, by Metabo-Transcriptomic Dynamics Platform (MTDP)"
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12:05 pm - 12:10 pm | Discussion |
12:10 pm - 12:25 pm | Istvan Pelczer (Princeton University)
"Software Assisted Analysis of High Dynamic Range 13C NMR Spectra of Complex Mixtures"
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12:25 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Complementing NOEs in Structure and Dynamics Determinations |
| Discussion Leader: David Case (Rutgers University) |
7:30 pm - 7:55 pm | Guy Montelione (Rutgers University)
"Accurate Protein Structure Determination Using Evolutionary Constraints and Sparse NMR Data"
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7:55 pm - 8:05 pm | Discussion |
8:05 pm - 8:30 pm | Ken Merz (University of Florida)
"Protein Structure Determination and Analysis Using Electronic Structure Based NMR Methods"
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8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:05 pm | Homayoun Valafar (University of South Carolina)
"Recovery of High Resolution Structure and Dynamics of Proteins from RDCs"
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9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Ilya Kuprov (University of Southampton)
"Quantum Mechanical NMR Simulations of Whole Proteins"
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9:25 pm - 9:30 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
8:30 am - 9:00 am | Business Meeting |
| Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair |
9:00 am - 12:30 pm | NMR Guided Ligand Docking and Functional Annotation |
| Discussion Leader: Alexandre Bonvin (Utrecht University) |
9:00 am - 9:25 am | Teresa Carlomagno (European Molecular Biology Laboratory-Heidelberg)
"Combining NMR and Structural Modeling in Fragment-Based Drug Design"
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9:25 am - 9:35 am | Discussion |
9:35 am - 10:00 am | Julie Mitchell (University of Wisconsin)
"Using NMR and Structural Homologs to Create Conformational Ensembles for Protein Docking"
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10:00 am - 10:10 am | Discussion |
10:10 am | Coffee Break |
10:40 am - 11:05 am | Robert Powers (University of Nebraska)
"FAST-NMR: Functional Annotation Using Chemical Probes"
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11:05 am - 11:15 am | Discussion |
11:15 am - 11:40 am | Ichio Shimada (University of Tokyo)
"Drug Development for Membrane Proteins by NMR"
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11:40 am - 11:50 am | Discussion |
11:50 am - 12:05 pm | Parag Sahasrabudhe (Pfizer, Inc.)
"Protein Dynamics and Biophysical Data Driving Drug Design of Staphylococcus aureus DHFR Inhibitors"
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12:05 pm - 12:10 pm | Discussion |
12:10 pm - 12:25 pm | Brigitte Fiege (University of Basel)
"Design of Entry Inhibitors against Human Noroviruses"
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12:25 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Challenges in Structure Determination of Large Systems |
| Discussion Leader: David Cowburn (Albert Einstein College of Medicine) |
7:30 pm - 7:55 pm | Francesca Marassi (Sanford-Burnham Medical Institute)
"Structure Determination of Membrane Proteins in Membrana"
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7:55 pm - 8:05 pm | Discussion |
8:05 pm - 8:30 pm | Jens Meiler (Vanderbilt University)
"Structure Determination of Membrane Proteins from Limited NMR Data"
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8:30 pm - 8:40 pm | Discussion |
8:40 pm - 9:05 pm | Gerhard Wagner (Harvard University)
"New Approaches for Studies of Large Proteins"
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9:05 pm - 9:10 pm | Discussion |
9:10 pm - 9:25 pm | Benjamin Bardiaux (CNRS - Institut Pasteur)
"Efficient Modeling of Symmetric Protein Aggregates from NMR Data"
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9:25 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |