Jun 10 – 12, 2024
Sheraton Pentagon City Hotel
US/Eastern timezone

Agenda

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

 

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