Sunday
2:00 pm - 9:00 pm
Arrival and Check-in
6:00 pm - 7:00 pm
Dinner
7:30 pm - 7:40 pm
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
7:40 pm - 9:30 pm
Bringing It All Together: NMR, Computation and Complementary
Biophysical Techniques to Map Dynamic Structure and Interactions
Discussion Leader: Jeffrey Hoch (University of Connecticut Health Center, USA)
7:40 pm - 7:50 pm
Opening Remarks
7:50 pm - 8:30 pm
Alexandre Bonvin (Utrecht University, The Netherlands)
"3D Modelling of Biomolecular Complexes from Fuzzy Data"
8:30 pm - 8:40 pm
Discussion
8:40 pm - 9:20 pm
Angela Gronenborn (University of Pittsburgh, USA)
"Integrative Methods"
9:20 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Computer Simulation Techniques Across Length and Timescales
Discussion Leader: Heather Carlson (University of Michigan, Ann Arbor, USA)
9:00 am - 9:30 am
Kresten Lindorff-Larsen (University of Copenhagen, Denmark)
"Conformational Exchange from Molecular Simulations and NMR: How Well Do They Match?"
9:30 am - 9:40 am
Discussion
9:40 am - 10:10 am
Tamar Schlick (New York University, USA)
"Probing Higher-Order Chromatin Architecture by Mesoscale Simulations"
10:10 am - 10:20 am
Discussion
10:20 am - 10:50 am
Coffee Break
10:50 am - 11:20 am
James Prestegard (University of Georgia, USA)
"Resonance Assignment Strategies for Sparsely Labeled Proteins"
11:20 am - 11:30 am
Discussion
11:30 am - 12:00 pm
Matthias Buck (Case Western Reserve University, USA)
"Dynamic Protein-Protein and Protein-Membrane Complexes: NMR Studies and Molecular Dynamics Simulations"
12:00 pm - 12:10 pm
Discussion
12:10 pm - 12:25 pm
Joshua Rackers (Washington University in St. Louis, USA)
"AMOEBA 2.0: A Physics-First Approach to Biomolecular Simulations"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Data, Signal Processing and Pushing the Limits
of NMR
Discussion Leader: Tatyana Polenova (University of Delaware, USA)
7:30 pm - 8:00 pm
Ilya Kuprov (University of Southampton, United Kingdom)
"3D Reconstruction of Lanthanide Tag Densities in Paramagnetic Proteins"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Michael Nilges (Institut Pasteur, France)
"Computational Methods for Integrative Structural Biology"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Chad Rienstra (University of Illinois at Urbana-Champaign, USA)
"Determining Challenging Structures by Solid-State NMR: Methods and Examples"
9:20 pm - 9:30 pm
Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Characterizing the Edges of Structure and the
Dark Proteome
Discussion Leader: Arthur Palmer (Columbia University, USA)
9:00 am - 9:30 am
Ashok Deniz (The Scripps Research Institute, USA)
"Single Molecule Biophysics of Protein Disorder"
9:30 am - 9:40 am
Discussion
9:40 am - 10:10 am
Malene Ringkjobing-Jensen (Institut de Biologie Structurale, France)
"Visualizing the Assembly of Highly Dynamic MAPK Cell Signalling Complexes"
10:10 am - 10:20 am
Discussion
10:20 am - 10:50 am
Coffee Break
10:50 am - 11:20 am
Colin Smith (Wesleyan University, USA)
"Structural Ensembles and Their Kinetics from NOEs and Relaxation Dispersion"
11:20 am - 11:30 am
Discussion
11:30 am - 12:00 pm
Geerten Vuister (University of Leicester, United Kingdom)
"The NMR Exchange Format"
12:00 pm - 12:10 pm
Discussion
12:10 pm - 12:25 pm
Aaron Frank (University of Michigan, USA)
"Discriminating Native from Non-Native RNA Structure Using Unassigned Chemical Shift Data: Toward Rapid RNA Structure Elucidation"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Protein Interactions Involving Intrinsically
Disordered Species
Discussion Leader: Andrei Alexandrescu (University of Connecticut, USA)
7:30 pm - 8:00 pm
Monika Fuxreiter (University of Debrecen, Hungary)
"Dynamic Interactions and Fuzziness in Protein Complexes and Higher-Order Assemblies"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Richard Kriwacki (St. Jude Children's Research Hospital, USA)
"Elucidating the Role of Intrinsically Disordered Proteins in Regulation"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
Ivet Bahar (University of Pittsburgh, USA)
"Allosteric Modulation of g-Secretase Complex Dynamics"
9:20 pm - 9:30 pm
Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Molecular Mechanisms of Allostery
Discussion Leader: James Prestegard (University of Georgia, USA)
9:00 am - 9:30 am
Ruth Nussinov (National Cancer Institute, NIH, USA)
"Ras Conformational Ensembles, Allostery, and Signaling"
9:30 am - 9:40 am
Discussion
9:40 am - 10:10 am
Emanuele Paci (University of Leeds, United Kingdom)
"Modeling Allostery"
10:10 am - 10:20 am
Discussion
10:20 am - 10:50 am
Coffee Break
10:50 am - 11:20 am
Andrei Alexandrescu (University of Connecticut, USA)
"Intrinsically Dynamic Protein Segments in Phage Assembly and Stability"
11:20 am - 11:30 am
Discussion
11:30 am - 12:00 pm
Elena Papaleo (Danish Cancer Society Research Center, Denmark)
"Long-Range Structural Communication in Cancer-Related Transcription Factors"
12:00 pm - 12:10 pm
Discussion
12:10 pm - 12:25 pm
Hans Koss (Columbia University, USA)
"Dynamic Allosteric Communication of Tyr783 Phosphorylation in PLCĪ³1"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:00 pm - 7:30 pm
Business Meeting
Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
7:30 pm - 9:30 pm
Protein Dynamics and Drug Design
Discussion Leader: David Case (Rutgers University, USA)
7:30 pm - 8:00 pm
Heather Carlson (University of Michigan, Ann Arbor, USA)
"MixMD: Cosolvent Molecular Dynamics for Mapping Protein Hotspots"
8:00 pm - 8:10 pm
Discussion
8:10 pm - 8:40 pm
Nikolay Dokholyan (University of North Carolina at Chapel Hill, USA)
"Regulation of Cellular Networks by Controlling Protein Structural Disorder"
8:40 pm - 8:50 pm
Discussion
8:50 pm - 9:20 pm
John Karanicolas (Fox Chase Cancer Center, USA)
"A New Druggable Site to Rescue p53 Folding and Activity"
9:20 pm - 9:30 pm
Discussion
Thursday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Fast Protein Dynamics, Combining Computation and
NMR to Shed Light on Function
Discussion Leader: Rafael Bruschweiler (The Ohio State University, USA)
9:00 am - 9:30 am
Lucia Banci (University of Florence, Italy)
"Atomic-Level Description of Functional Processes"
9:30 am - 9:40 am
Discussion
9:40 am - 10:10 am
Teresa Head-Gordon (University of California, Berkeley, USA)
"Computational Methods and Models for Intrinsically Disordered Peptides"
10:10 am - 10:20 am
Discussion
10:20 am - 10:50 am
Coffee Break
10:50 am - 11:20 am
Lorna Smith (University of Oxford, United Kingdom)
"Proteins at Low pH: Conformational Ensembles from Magnetic Resonance Data"
11:20 am - 11:30 am
Discussion
11:30 am - 12:00 pm
Josh Wand (University of Pennsylvania, USA)
"Evaluation of Entropy in Molecular Recognition by Proteins"
12:00 pm - 12:10 pm
Discussion
12:10 pm - 12:25 pm
Simon Olsson (Free University of Berlin, Germany)
"Integrating MD and NMR Data Analysis Though Augmented Markov Models"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 5:30 pm
Poster Session
5:30 pm - 7:30 pm
Tackling Large-Scale Protein Motions
Discussion Leader: Angela Gronenborn (University of Pittsburgh, USA)
5:30 pm - 6:00 pm
Sophie Sacquin-Mora (CNRS, France)
"Protein Mechanics as a Bridge Between Structure and Function, a Coarse-Grain Approach"
6:00 pm - 6:10 pm
Discussion
6:10 pm - 6:40 pm
Vincent Hilser (Johns Hopkins University, USA)
"How the Unfolding of Segments of Structures Is Used to Tune Km and Kcat of Enzymes"
6:40 pm - 6:50 pm
Discussion
6:50 pm - 7:05 pm
Iva Pritisanac (Goethe University Frankfurt, Germany)
"Automatic Assignment of Methyl Resonances of High Molecular Mass Proteins Using MAGMA and FLYA"
7:05 pm - 7:10 pm
Discussion
7:10 pm - 7:25 pm
Naohiro Kobayashi (Institute for Protein Research, Osaka University, Japan)
"Highly Automated NMR Signal Assignments Using Peak-Noise Recognition Assisted by Deep Neural Networks"
7:25 pm - 7:30 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure