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: Computational NMR
7:40 pm - 8:25 pm
"Transforming NMR Spectroscopy with Deep Learning: Enhancing Spectral Resolution, Sensitivity, and Dynamic Insights"
8:25 pm - 8:35 pm
Discussion
8:35 pm - 9:20 pm
"NMR Probes of Conformational Dynamics in Proteins"
9:20 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Computational Assignments and Chemical Shifts
9:00 am - 9:30 am
"How Far can we Invert a Machine? State of the Art Prediction of NMR Parameters Which Enable Structure to be Predicted Directly from Spectrum... Kind of."
9:30 am - 9:40 am
Discussion
9:40 am - 10:00 am
"NMR Chemical Shifts for Peptides and Proteins Based on QM/MM Fragmentation and cDFT Property Calculations"
10:00 am - 10:05 am
Discussion
10:05 am - 10:25 am
"Structural Remodeling of a-Synuclein Inside Cells"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
"NMRFx Analyst : Integrated Software for Structures, Assignments, Prediction, Dynamics and Deep Learning"
11:30 am - 11:40 am
Discussion
11:40 am - 12:00 pm
"Protein NMR Assignment by Isotope Pattern Recognition"
12:00 pm - 12:05 pm
Discussion
12:05 pm - 12:25 pm
"Computational Prediction of NMR Chemical Shifts and Spectra with Jaguar Spectroscopy"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Group Photo / Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
6:00 pm - 6:30 pm
"Lead Generation without an X-Ray Crystal Structure: An NMR Method to Probe Protein-Ligand Complexes"
6:30 pm - 6:35 pm
Discussion
6:35 pm - 6:55 pm
"Pulse and Pulse Sequence Building Blocks by Optimal Control"
6:55 pm - 7:00 pm
Discussion
7:00 pm - 7:20 pm
"Decoding Health from NMR Spectra: Machine Learning Models for Metabolic Health"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
"Interplay of Deep Learning and NMR Spectra for Automated Assignment, Structure and Dynamics Determination of Complex Biomolecules"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Tuesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Computational Approaches to Pulses and Sequences
9:00 am - 9:30 am
"Isolating HC-HSQCs of Protein Sidechains From Crowded Spectra Using Covariance Analysis."
9:30 am - 9:40 am
Discussion
9:40 am - 10:00 am
"Deep-Learning: Suppression of Vibration Artefacts in High Resolution Relaxometry Experiments"
10:00 am - 10:05 am
Discussion
10:05 am - 10:25 am
"Latest Developments of the CCPN Project; Screening, Metabolomics, Dynamics and Structure"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:20 am
"Automated Computation of Fibril Structures with Solid-State NMR and CryoEM Data"
11:20 am - 11:25 am
Discussion
11:25 am - 11:45 am
"Deep Learning for Spectral-Resolution Enhancement in Solid-State NMR"
11:45 am - 11:50 am
Discussion
11:50 am - 12:20 pm
"Protein NMR Assignment by Isotope Pattern Recognition"
12:20 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
6:00 pm - 6:30 pm
"Have Protein Language Models Learned Dynamics?"
6:30 pm - 6:35 pm
Discussion
6:35 pm - 6:55 pm
"Learning Millisecond Protein Dynamics From What is Missing in NMR Spectra"
6:55 pm - 7:00 pm
Discussion
7:00 pm - 7:20 pm
"Treating the Neighbors Mathematically in 1H R1? Experiment led to the Discovery of a new Conformational State During Watson-Crick-Franklin to Hoogsteen Base Pair Dynamics"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
"Combining NMR and AlphaFold to Study Intrinsically Disordered Protein Complexes"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
9:00 am - 9:30 am
"Protein Dynamics from NMR Relaxation Over Five Orders of Magnitude of Magnetic Field"
9:30 am - 9:35 am
Discussion
9:35 am - 9:55 am
"Decoding RSV Replication: Bridging Computation and Experiment to Target the P/M2-1 Interaction"
9:55 am - 10:00 am
Discussion
10:00 am - 10:20 am
"Developing Integrative NMR and Computational Methods for the Understanding of Carbonic Anhydrase II"
10:20 am - 10:25 am
Discussion
10:25 am - 10:55 am
Coffee Break
10:55 am - 11:25 am
"Conformational Ensembles of IDPs in the Era of AlphaFold"
11:25 am - 11:30 am
Discussion
11:30 am - 11:50 am
"Can Alphafold-2 Help use Refine Ensembles of Intrinsically Disordered Proteins"
11:50 am - 11:55 am
Discussion
11:55 am - 12:25 pm
"RNA in Action: Bring RNA Structure to Life"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
Learning Enhanced Simulations
6:00 pm - 6:30 pm
"Accurate and Precise RNA Ensembles: Integrating Molecular Dynamics, Enhanced Sampling, and Experimental Data"
6:30 pm - 6:35 pm
Discussion
6:35 pm - 6:55 pm
"Characterizing the Structural and Kinetic Ensembles of Intrinsically Disordered Proteins Using the Knot-Theoretic Descriptor Writhe"
6:55 pm - 7:00 pm
Discussion
7:00 pm - 7:20 pm
"Current State of AlphaFold Predictions, Coarse Grained (Martini3) and all Atom Simulations Relative to NMR Derived Structures for Transmembrane Helix Dimers: New Insights on Signal Transduction"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
"Data-Guided AlphaFold and New NMR Tools for Studying Protein Dynamics"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
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; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm
Computational NMR Approaches
9:00 am - 9:30 am
"Workflows and Metrics for Evaluating Spectral Quality"
9:30 am - 9:40 am
Discussion
9:40 am - 10:00 am
"Building a Transcontinental Railroad for Ultra-Quantitative NMR Structure Refinement"
10:00 am - 10:05 am
Discussion
10:05 am - 10:25 am
"Detection of Hidden Protein Dynamics Using 19F High Power CPMG Relaxation Dispersion NMR"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:20 am
"NMRbox: A Shared Platform for Scientific Computation, Collaboration, and Instruction"
11:20 am - 11:25 am
Discussion
11:25 am - 11:45 am
"Interface Mutations Tune Allosteric Signaling and Catalytic Efficiency in IGPS"
11:45 am - 11:50 am
Discussion
11:50 am - 12:20 pm
"Optimal Control Pulses, Peak Picking and Saturation Transfer"
12:20 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
6:00 pm - 6:25 pm
"The Awesome Power of Fluorine NMR in Assessing AI Predicted Protein Models"
6:25 pm - 6:30 pm
Discussion
6:30 pm - 6:55 pm
"Protein Conformational Dynamics in Molecular Recognition: New Lessons from New Methods"
6:55 pm - 7:00 pm
Discussion
7:00 pm - 7:20 pm
"Oligomerization Enables the Selective Targeting of an Intrinsically Disordered Region by a Small Molecule"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
"Measuring Kinetics of Conformational Interconversions"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure