2023-03-08 All Hands Meeting

Mention community manager

DLM

OMSF community manager hired/starting soon; briefly summarize person and role

• Mark Forster, most recently of Adaptimmune, associate director in Research Data Science

• Prior extensive experience with scientific computing management, including Hartree Centre; also various roles at Syngenta. Also spent time at Molecular Simulations Inc. (now Biovia) where he led protein application product dev. Long-time open source proponent; broad and deep industry contacts. PhD Chemistry from University of London.

• Role: Generally building/maintaining OMSF community

  • Internal project communication/synergies between projects

  • External communication so people know what we’re doing (dovetails with fundraising); OMSF website

  • Managing social media channels and forums

  • Events organization

  • Probably some fundraising

  • Funded by CZI

• Starts late March

Forks in the road

DLM

Please flag major decision points (for roadmap review)

• DM – A lot of what we’re doing doesn’t need rethinking - Basically, people know what we’re doing and will be doing it for the foreseeable future. But there are some key decision points that we’re coming up to in the next year, and we’d like to have answers for those. So please let JW, LW, or I know if you foresee any key decisions that need to be made, and we can consider them altogether.

Forcefield benchmarking with small molecule crystal structures

Tobias Huefner

An overview of work using small molecule crystal structures for force field benchmarking

https://docs.google.com/presentation/d/1HLxLLg5yPy5alE90v13Q5A2zjdcOb3g_dVQkBdvUbZc/edit?usp=sharing

https://github.com/wutobias/xtalmd-scripts

Updates on protein-ligand benchmarking

David Hahn

David Hahn will report the results of some new analysis on the previous protein-ligand benchmarking work

JW – Edge-parameter matrix: Would it make sense to make the matrix value “signed”, so when a parameter is “added” it’s positive, and when it’s negative it’s “removed”.