2024 Workshop on Neutrons in Structural Biology – Challenges and Opportunities
Monday, June 10, 2024 – Training workshop
Time | Title | Speaker |
8:00 – 8:30 a.m. | Breakfast | |
8:30 – 9:00 a.m. | Opening remarks and introduction to the workshop | Andrey Kovalevsky, ORNL |
9:00 – 10:00 a.m. | “Introduction to Neutron Scattering in Structural Biology” Topics: ORNL neutron sources, neutron scattering from nuclei (steady state source, spallation source, H/D cross section, contrast, dynamic nuclear polarization) | Dean Myles, ORNL |
10:00 – 10:10 a.m. | Break | |
10:10-11:10 a.m. | Neutron Macromolecular Crystallography (NMC): Practical Considerations Topics: resolution, visibility of H/D, instrumentation, sample preparation (D/paramagnetic labelling, crystal growth), data, model | Flora Meilleur, ORNL/NC State University |
11:10-11:20 a.m. | Break | |
11:20 am – 12:20 p.m. | NMC Applications | Andrey Kovalevsky, ORNL |
12:20 – 1:20 p.m. | Lunch | Working lunch Follow-up discussion on NMC |
1:20 – 1:30 p.m. | Group picture | |
1:30 – 2:30 p.m. | CSMB program overview SANS: Background & Theory Questions | Hugh O’Neill Wellington Leite, ORNL |
2:30 – 2:40 p.m. | Break | |
2:40 – 3:40 p.m. | SANS: Practical considerations Biodeuteration for SANS & other techniques | Venkatesh Pingali, ORNL (remote) Wellington Leite, ORNL Kevin Weiss, ORNL |
3:40 – 4:00 p.m. | Break Tutorial Group Set-Up Group 1: NMC, Group 2: SANS | |
4:00 – 6:00 p.m. | Parallel Tutorials | NMC: Kovalevsky, Myles, Meilleur SANS: Leite, O’Neill |
6:00 – 6:30 p.m. | Break | |
6:30 – 9:00 p.m. | EWALD Workshop Opening Ceremony | Reception & Student Posters *reception in lieu of dinner |
Tuesday, June 11, 2024 – Main workshop
Time | Title | Speaker |
8:00 – 8:20 a.m. | Breakfast | |
8:20 – 8:35 a.m. | Introduction to the workshop | Andrey Kovalevsky, ORNL Jens Dilling, ORNL |
Structural Biology – State of the Art Challenges & Opportunities – Robert Phillips, Chair | ||
8:35 – 9:00 a.m. | The catalytic mechanism of the SARS CoV 2 Macrodomain and how to inhibit it with an assist from Neutron | James Fraser, UC San Francisco |
9:00 – 9:25 a.m. | Cryo-EM of biological macromolecules | Wah Chiu, SLAC |
9:25 – 9:50 a.m. | Fluorescence lifetimes connecting X-ray, optical and electron multimodal imaging of stress response and microbial interactions | Soichi Wakatsuki, Stanford University & SLAC |
9:50 – 10:20 a.m. | Shape complementary-guided small molecule sensor and binder design | Linna An (David Baker’s Lab), University of Washington |
10:20 – 10:45 a.m. | Coffee Break | |
Breakthrough Science – Needs & Opportunities for NMX – Thomas Makris, Chair | ||
10:45 – 11:10 a.m. | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition | Gloria Borgstahl, University of Nebraska Medical Center |
11:10 – 11:30 a.m. | RNA Nonenzymatic Polymerization and Its Rationale in Molecular Evolution | Wen Zhang, Indiana University School of Medicine |
11:30 – 11:50 a.m. | Redox biochemistry | Stephen Ragsdale, University of Michigan |
11:50 a.m.– 12:10 p.m. | New generations of reactivating bis-oxime antidotes against organophosphate intoxication | Zoran Radic, UC San Diego |
12:10 – 12:30 p.m. | Nucleic acids-modifying enzymes | Katherine O’Toole, New England Biolabs |
12:30 – 1:30 p.m. | Lunch | Working lunch Round-table discussions on neutrons contributions to bioscience |
Structural Biology Eco-System – New Technologies I – Sarah Bowman, Chair | ||
1:30 – 1:55 p.m. | Combining dynamic and serial X-ray crystallography with neutrons | Andrzej Joachimiak, ANL |
1:55 – 2:15 p.m. | A Plug and Play DOE Approach for Emerging Threats: Taskforce 5 | Susan Tsutakawa, LBNL
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2:15 – 2:35 p.m. | Discovery pipelines | Aina Cohen, SSRL, SLAC |
2:35 – 2:55 p.m. | Foundation models for multi-scale molecular simulations and integration with multi-modal experimental data | Arvind Ramanathan, ANL |
2:55 – 3:15 p.m. | Imaging Active Site Protonation States by Integrating NMR with Diffraction | Christopher Williams (Leonard Mueller Lab), UC Riverside |
3:15 – 3:45 p.m. | Coffee break | |
Structural Biology Eco-System – New Technologies II – Timothy Mueser, Chair | ||
3:45 – 4:10 p.m. | X-ray solution scattering within the Center for Biomolecular Structure at NSLSII. Practical Applications | James Byrnes, Brookhaven National Lab |
4:10 – 4:30 p.m. | NMX - current | Flora Meilleur, NC State University & ORNL |
4:30 – 4:50 p.m. | DNP-NMX | Josh Pierce, ORNL |
4:50 – 5:10 p.m. | ORNL STS | Kenneth Herwig, ORNL |
5:10 – 6:00 p.m. | Round table discussion – needs & directions | |
6:30-8:30 p.m. | Dinner & Poster Session (cont’d) Dinner presentation by John Katsaras (ORNL) *working dinner | |
Wednesday, June 12, 2024 – Main workshop
8:00 – 8:30 a.m. | Breakfast | |
8:30 – 9:15 a.m. | Plenary Lecture Neutrons for the circular bioeconomy | Jeremy Smith, UT Knoxville / ORNL |
9:15 – 9:30 a.m. | Break | |
Neutrons in Biology - Techniques & Capabilities - Matt Cuneo, Chair | ||
9:30 – 9:50 a.m. | SANS – protein complexes | Hugh O’Neill, ORNL |
9:50 – 10:10 a.m. | History of bicelles and the recent development of sphingolipids and cholesterol-rich SCOR bicelles | Charles Sanders, Vanderbilt University |
10:10 – 10:30 a.m. | Amphiphilic Biofuels Modulate the Structure of Membrane Domains | Jonathan Nickels University of Cincinnati |
10:30 – 10:50 a.m. | SANS – Formulation & Drug Delivery | Monica Castellanos, AstraZeneca |
10:50 – 11:10 a.m. | Peripheral membrane complexes at the surface – challenges for integrated structural biology | Olivier Soubias National Cancer Institute |
11:10 – 11:30 a.m. | Break | |
Breakthrough Capabilities for NMX – Gloria Borgstahl, Chair *working lunch | ||
11:30 a.m.– 12:00 p.m. | MNX – Highlights & challenges | Andrey Kovalevsky, ORNL |
12:00 – 12:30 p.m. | DNP-NMX – the future | Dean Myles, ORNL |
12:30 – 1:00 p.m. | EWALD – roadmap | Gloria Borgstahl, University of Nebraska Medical Center |
1:00 – 2:00 p.m. | Panel Discussion & Lunch | ALL |
2 p.m. | Adjourn | |
