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Computational Aspects of Biomolecular NMR
Gordon Research Conference

Uniting NMR and Computational Approaches to Push the Frontiers of Dynamic Structure and Conformational Transitions Critical to Function and Dysfunction

Dates

June 11-16, 2017

Location

Grand Summit Hotel at Sunday River
Newry, ME

Organizers

Chair:
Valerie Daggett

Vice Chair:
Christian Griesinger

Meeting Description

The Gordon Research Conference on Computational Aspects of Biomolecular NMR provides a unique forum for the presentation and discussion of emerging methods at the intersection of experimental Nuclear Magnetic Resonance (NMR), computational methods and other complementary biophysical techniques.

NMR is one of the most versatile methods for the investigation of biomolecular systems, whether these are proteins, nucleic acids, glycans, membranes, or functioning cellular and in vivo systems. Computational approaches have long been a necessary component of NMR applications. In combination with other complementary biophysical methods, NMR and computation contribute to our understanding and diagnosis of function and disease, the development of therapeutics to combat disease, and characterization of increasingly challenging systems due to their size, dynamics, and complicated conformational behavior. The combined use of NMR and computational methods provides unique structural, dynamical and functional information to achieve these goals, and increasingly many other complementary methods and techniques are being integrated for a more comprehensive view. This GRC conference will bring together practitioners in NMR, computational structural biology and other complementary biophysical techniques for the purpose of generating new ideas and promoting collaborations in order to catalyze the next generation of integrative methods that will allow us to tackle ever more challenging systems.

The 2017 meeting will have sessions devoted to advances and applications in computational methods, and as applied in combination with NMR and other biophysical methods to push the frontiers of structural biology particularly in the areas of conformational transitions, intrinsically disordered systems and interactions, dynamics and drug design, conformational variability and challenges in structure determination. The prominent list of speakers, along with the small format of the conference, will provide unique opportunities for graduate students, postdocs, and both those in the field and new to this research area, to discuss their ideas. Extensive poster sessions, along with oral presentations chosen from the submitted poster abstracts, will facilitate this process.

Related Meeting

This GRC was held in conjunction with the "Computational Aspects of Biomolecular NMR" Gordon Research Seminar (GRS). Refer to the associated GRS program page for more information.

Contributors

Meeting Program

Sunday
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmBringing 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 pmOpening Remarks
7:50 pm - 8:30 pmAlexandre Bonvin (Utrecht University, The Netherlands)
"3D Modelling of Biomolecular Complexes from Fuzzy Data"
8:30 pm - 8:40 pmDiscussion
8:40 pm - 9:20 pmAngela Gronenborn (University of Pittsburgh, USA)
"Integrative Methods"
9:20 pm - 9:30 pmDiscussion
Monday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmComputer Simulation Techniques Across Length and Timescales
Discussion Leader: Heather Carlson (University of Michigan, Ann Arbor, USA)
9:00 am - 9:30 amKresten Lindorff-Larsen (University of Copenhagen, Denmark)
"Conformational Exchange from Molecular Simulations and NMR: How Well Do They Match?"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amTamar Schlick (New York University, USA)
"Probing Higher-Order Chromatin Architecture by Mesoscale Simulations"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amJames Prestegard (University of Georgia, USA)
"Resonance Assignment Strategies for Sparsely Labeled Proteins"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmMatthias Buck (Case Western Reserve University, USA)
"Dynamic Protein-Protein and Protein-Membrane Complexes: NMR Studies and Molecular Dynamics Simulations"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmJoshua Rackers (Washington University in St. Louis, USA)
"AMOEBA 2.0: A Physics-First Approach to Biomolecular Simulations"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmData, Signal Processing and Pushing the Limits of NMR
Discussion Leader: Tatyana Polenova (University of Delaware, USA)
7:30 pm - 8:00 pmIlya Kuprov (University of Southampton, United Kingdom)
"3D Reconstruction of Lanthanide Tag Densities in Paramagnetic Proteins"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmMichael Nilges (Institut Pasteur, France)
"Computational Methods for Integrative Structural Biology"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmChad Rienstra (University of Illinois at Urbana-Champaign, USA)
"Determining Challenging Structures by Solid-State NMR: Methods and Examples"
9:20 pm - 9:30 pmDiscussion
Tuesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmCharacterizing the Edges of Structure and the Dark Proteome
Discussion Leader: Arthur Palmer (Columbia University, USA)
9:00 am - 9:30 amAshok Deniz (The Scripps Research Institute, USA)
"Single Molecule Biophysics of Protein Disorder"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amMalene Ringkjobing-Jensen (Institut de Biologie Structurale, France)
"Visualizing the Assembly of Highly Dynamic MAPK Cell Signalling Complexes"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amColin Smith (Wesleyan University, USA)
"Structural Ensembles and Their Kinetics from NOEs and Relaxation Dispersion"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmGeerten Vuister (University of Leicester, United Kingdom)
"The NMR Exchange Format"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmAaron 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 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmProtein Interactions Involving Intrinsically Disordered Species
Discussion Leader: Andrei Alexandrescu (University of Connecticut, USA)
7:30 pm - 8:00 pmMonika Fuxreiter (University of Debrecen, Hungary)
"Dynamic Interactions and Fuzziness in Protein Complexes and Higher-Order Assemblies"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmRichard Kriwacki (St. Jude Children's Research Hospital, USA)
"Elucidating the Role of Intrinsically Disordered Proteins in Regulation"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmIvet Bahar (University of Pittsburgh, USA)
"Allosteric Modulation of g-Secretase Complex Dynamics"
9:20 pm - 9:30 pmDiscussion
Wednesday
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmMolecular Mechanisms of Allostery
Discussion Leader: James Prestegard (University of Georgia, USA)
9:00 am - 9:30 amRuth Nussinov (National Cancer Institute, NIH, USA)
"Ras Conformational Ensembles, Allostery, and Signaling"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amEmanuele Paci (University of Leeds, United Kingdom)
"Modeling Allostery"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amAndrei Alexandrescu (University of Connecticut, USA)
"Intrinsically Dynamic Protein Segments in Phage Assembly and Stability"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmElena Papaleo (Danish Cancer Society Research Center, Denmark)
"Long-Range Structural Communication in Cancer-Related Transcription Factors"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmHans Koss (Columbia University, USA)
"Dynamic Allosteric Communication of Tyr783 Phosphorylation in PLCγ1"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness 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 pmProtein Dynamics and Drug Design
Discussion Leader: David Case (Rutgers University, USA)
7:30 pm - 8:00 pmHeather Carlson (University of Michigan, Ann Arbor, USA)
"MixMD: Cosolvent Molecular Dynamics for Mapping Protein Hotspots"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmNikolay Dokholyan (University of North Carolina at Chapel Hill, USA)
"Regulation of Cellular Networks by Controlling Protein Structural Disorder"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmJohn Karanicolas (Fox Chase Cancer Center, USA)
"A New Druggable Site to Rescue p53 Folding and Activity"
9:20 pm - 9:30 pmDiscussion
Thursday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmFast 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 amLucia Banci (University of Florence, Italy)
"Atomic-Level Description of Functional Processes"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amTeresa Head-Gordon (University of California, Berkeley, USA)
"Computational Methods and Models for Intrinsically Disordered Peptides"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amLorna Smith (University of Oxford, United Kingdom)
"Proteins at Low pH: Conformational Ensembles from Magnetic Resonance Data"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmJosh Wand (University of Pennsylvania, USA)
"Evaluation of Entropy in Molecular Recognition by Proteins"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmSimon Olsson (Free University of Berlin, Germany)
"Integrating MD and NMR Data Analysis Though Augmented Markov Models"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmTackling Large-Scale Protein Motions
Discussion Leader: Angela Gronenborn (University of Pittsburgh, USA)
5:30 pm - 6:00 pmSophie Sacquin-Mora (CNRS, France)
"Protein Mechanics as a Bridge Between Structure and Function, a Coarse-Grain Approach"
6:00 pm - 6:10 pmDiscussion
6:10 pm - 6:40 pmXun-Cheng Su (Nankai University, China)
"3D Structure Determination of Unstable Transient Enzyme Intermediates Using PCSs"
6:40 pm - 6:50 pmDiscussion
6:50 pm - 7:20 pmVincent Hilser (Johns Hopkins University, USA)
"How the Unfolding of Segments of Structures Is Used to Tune Km and Kcat of Enzymes"
7:20 pm - 7:30 pmDiscussion
8:00 pmDinner
Friday
7:30 am - 8:30 amBreakfast
9:00 amDeparture
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