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Computational Aspects of Biomolecular NMR

Gordon Research Conference

From Spins to Cells: Biological Mechanism in Space and Time

June 18 - 23, 2023

Chair

Vice Chair

Conference Description

The Computational Aspects of Biomolecular NMR GRC is a premier, international scientific conference focused on advancing the frontiers of science through the presentation of cutting-edge and unpublished research, prioritizing time for discussion after each talk and fostering informal interactions among scientists of all career stages. The conference program includes a diverse range of speakers and discussion leaders from institutions and organizations worldwide, concentrating on the latest developments in the field. The conference is five days long and held in a remote location to increase the sense of camaraderie and create scientific communities, with lasting collaborations and friendships. In addition to premier talks, the conference has designated time for poster sessions from individuals of all career stages, and afternoon free time and communal meals allow for informal networking opportunities with leaders in the field.

Related Meeting

This GRC will be held in conjunction with the "Computational Aspects of Biomolecular NMR" Gordon Research Seminar (GRS). Those interested in attending both meetings must submit an application for the GRS in addition to an application for the GRC. Refer to the associated GRS program page for more information.

Conference Program

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 Staff / Welcome and Introduction from the Chairs
7:40 pm - 9:30 pm	Keynote Session: Dynamics Take the Stage from NMR Spectroscopy to Biological Function Discussion Leader:
7:40 pm - 7:50 pm	Introduction by Discussion Leader
7:50 pm - 8:30 pm	"Determining Ensembles of Lowly Populated Short-lived RNA Conformational States using NMR and Computational Modeling"
8:30 pm - 8:40 pm	Discussion
8:40 pm - 9:20 pm	"Evolution of Energy Landscapes and its Exploitation for Drug and Enzyme Design"
9:20 pm - 9:30 pm	Discussion
Monday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Theory, Calculations, and Experiments Discussion Leader:
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:50 am	"Polarization and Depolarization Processes to Enhance Sensitivity in Solution and Solid State NMR"
9:50 am - 10:00 am	Discussion
10:00 am - 10:20 am	"Robust Automated Backbone Triple Resonance NMR Assignments of Proteins Using Bayesian-based Simulated Annealing"
10:20 am - 10:25 am	Discussion
10:25 am - 10:50 am	Coffee Break
10:50 am - 11:10 am	"Comparing Covalent and Non-covalent Inhibition Mechanisms of Small Molecules Targeting the Disordered Transactivation Domain of the Androgen Receptor"
11:10 am - 11:15 am	Discussion
11:15 am - 11:35 am	"Cross Polarization as a Tool to Study Structure in Biological Systems"
11:35 am - 11:40 am	Discussion
11:40 am - 12:20 pm	"19F Distance Solid-State NMR Methods for Biomolecular Structure Determination"
12:20 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
3:00 pm - 4:00 pm	The GRC Power Hour™ The GRC Power Hour™ is designed to address diversity and inclusion in the scientific workplace by providing a safe environment for informal and meaningful conversations amongst colleagues of all career stages. The program supports the professional growth of all members of our communities, including ethnicity, race and/or gender identity by providing an open forum for discussion and mentoring. Organizer:
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Structures and Dynamics of Nucleic Acids Discussion Leader:
7:30 pm - 7:40 pm	Introduction by Discussion Leader
7:40 pm - 8:15 pm	"Structural basis for microRNA biogenesis"
8:15 pm - 8:25 pm	Discussion
8:25 pm - 8:40 pm	"Structural Heterogeneity in a Central Stem-Loop of the Transcriptional Regulator 7SK RNA"
8:40 pm - 8:45 pm	Discussion
8:45 pm - 9:20 pm	"Calculating Chemical Shifts of Nucleic Acids Using the Semi-Empirical Method"
9:20 pm - 9:30 pm	Discussion
Tuesday
7:30 am - 8:30 am	Breakfast
8:30 am - 9:00 am	Group Photo
9:00 am - 12:30 pm	Protein Dynamics in Solution and Solids Discussion Leader:
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:50 am	"Ligand Binding Studied by NMR Relaxation Methods"
9:50 am - 10:00 am	Discussion
10:00 am - 10:20 am	"Bacterial Fatty Acid Biosynthesis Studied by Quantitative Chemical-Exchange NMR"
10:20 am - 10:25 am	Discussion
10:25 am - 10:50 am	Coffee Break
10:50 am - 11:10 am	"Decoding Allosteric Modulation: Unveiling the Impact of Temperature and Mutations on Imidazole-Glycerol Phosphate Synthase using Molecular Dynamics Simulations and NMR Spectroscopy"
11:10 am - 11:15 am	Discussion
11:15 am - 11:35 am	"Early Events in Amyloid-ß Self-Assembly Probed by Time-Resolved Solid-State NMR and Light Scattering"
11:35 am - 11:40 am	Discussion
11:40 am - 12:20 pm	"Dynamics in Assemblies and Complexes in the Solid State"
12:20 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	MD Simulations Integrated with NMR Experiments Discussion Leader:
7:30 pm - 7:40 pm	Introduction by Discussion Leader
7:40 pm - 8:15 pm	"Conformational Ensembles and Molecular Recognition Mechanisms of Intrinsically Disordered Proteins"
8:15 pm - 8:25 pm	Discussion
8:25 pm - 8:40 pm	"Have Protein Language Models Learned Dynamics? Evaluating With a Large-Scale Benchmark of NMR Relaxation Data"
8:40 pm - 8:45 pm	Discussion
8:45 pm - 9:00 pm	"Seq2Ensemble: An Open-source Computational Pipeline for Generating Conformational Ensembles Consistent with RDC NMR Data"
9:00 pm - 9:05 pm	Discussion
9:05 pm - 9:20 pm	"Comparative Coupled Dynamics of Sterols: Cholesterol and Ergosterol – It’s All (Mostly) in the Tail"
9:20 pm - 9:30 pm	Discussion
Wednesday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	IDPs and Non-Globular States Discussion Leader:
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	"Mechanistic Insights into Protein Aggregation"
9:45 am - 9:55 am	Discussion
9:55 am - 10:10 am	"Structural Dynamics of Intrinsically Disordered Proteins at the Membrane Interface: Recent Insights into the Pre-fusion Conformation of SNARE Proteins by NMR Spectroscopy"
10:10 am - 10:15 am	Discussion
10:15 am - 10:40 am	Coffee Break
10:40 am - 11:15 am	"Merely Flexible Linkers?"
11:15 am - 11:25 am	Discussion
11:25 am - 11:40 am	"Molecular Mechanism of the Selective Interaction Between a Drug-like Small Molecule and an Intrinsically Disordered Protein by Solution NMR"
11:40 am - 11:45 am	Discussion
11:45 am - 12:20 pm	"NMR Provides Unique Insight into the Functional Dynamics and Interactions of Intrinsically Disordered Proteins"
12:20 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 Acquisition and Interpretation Discussion Leader:
7:30 pm - 7:40 pm	Introduction by Discussion Leader
7:40 pm - 8:15 pm	"Machine Learning and Other Computational Advances for the Prediction and Analysis of Complex NMR Data: from Metabolomics to Protein Dynamics"
8:15 pm - 8:25 pm	Discussion
8:25 pm - 8:40 pm	"Sensitivity of Nonuniform Sampling Experiments"
8:40 pm - 8:45 pm	Discussion
8:45 pm - 9:20 pm	"NMR Signal Processing with Artificial Neural Networks"
9:20 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(s); Complete the GRC Evaluation Forms; Discuss Future Dates and Venue; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm	Approaches for Large Systems in Solution and Solid States Discussion Leader:
9:00 am - 9:10 am	Introduction by Discussion Leader
9:10 am - 9:45 am	"Integrative Structural Biology of Protein Assemblies"
9:45 am - 9:55 am	Discussion
9:55 am - 10:10 am	"Molecular Motions of Mesophilic and Thermophilic CRISPR-Cas9 Tune Specificity and High-temperature Function"
10:10 am - 10:15 am	Discussion
10:15 am - 10:40 am	Coffee Break
10:40 am - 11:15 am	"Structural Dynamics as Protein Nervous Systems: Why and how to do NMR Studies of a 52 kDa Peptide Synthetase"
11:15 am - 11:25 am	Discussion
11:25 am - 11:40 am	"Quantitative NMR Analysis of the Mechanism and Kinetics of Chaperone Hsp104 Action on Amyloid-ß42 Aggregation and Fibril Formation"
11:40 am - 11:45 am	Discussion
11:45 am - 12:20 pm	"When Chaperones Go Rogue - Uncovering the Mechanism by which Mutations in JDP Chaperones Lead to Disease"
12:20 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	New Experimental and Theoretical Approaches Discussion Leader:
7:30 pm - 7:40 pm	Introduction by Discussion Leader
7:40 pm - 8:15 pm	"Pulse-sequence Optimization Based on Effective Hamiltonians"
8:15 pm - 8:25 pm	Discussion
8:25 pm - 8:40 pm	"Water and Lipid-Edited Solid-State NMR Spectroscopy for Rapid Structure Determination of Helical Bundle Membrane Proteins"
8:40 pm - 8:45 pm	Discussion
8:45 pm - 9:20 pm	"Connecting Chemical Shifts to Macromolecular Structures"
9:20 pm - 9:30 pm	Discussion
Friday
7:30 am - 8:30 am	Breakfast
9:00 am	Departure

Contributors

Conference Links

Conference History Computational Aspects of Biomolecular NMR (GRS)

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