touchpoint_27 June 2024

Agenda

1. Housekeeping and review TODO (15 mins)
2. Review project board (30 mins)
3. Plan next week (15 mins)

Attendees

1. Mike
2. Stephen
3. Steven
4. Amjad
5. Cameron

Meeting notes

• The team worked on identifying and resolved two issues with PDBs (unique chain IDs and capping ends). For unique chain IDS, we needed to enable the option in MOE while generating PDB, but the capping required to be run through a gromacs command
• The team decided to avoid the NIST mAb since it has too much experimental info in PDB making the homology model non-standard for martinize. When we tried using Humera structure (from KEGG) it was able to coarse grain it. We also decided to add an ML based structure predictor in the pipeline

Action Items

1. Create a new user story for Bespoke FF integration with OpenFE workflow - Yilin, Kaushik, Stephen (to follow up)
2. Work on the slides - Team
3. Lit review on Martini CG and charge models - Mike
4. Send name of library for antibody structure prediction - Stephen