Boron parameters in force fields
- Lily Wang
Analytics
Background
OpenFF force fields currently do not support boron parameters. Boron is present in several drugs and biologically relevant molecules, including anti-fungals, an anti-cancer proteasome inhibitor, a nonsteroid anti-inflammatory compound (Bill Swope – https://openforcefieldgroup.slack.com/archives/C01HSKCUEBZ/p1615499784058000 ). Supporting boron would enable related investigations and give OpenFF force fields an edge over other biomolecular force fields.
Goal
Incorporate bonded and non-bonded terms for boron in our force fields.
This project is currently on hold.
It’s difficult to know where to begin with adding parameters, as other force fields (e.g. GAFF, CHARMM, AMBER) also don’t support boron. BespokeFit may support it now: 2022-06-22 BespokeFit Meeting notes
To do
Task | Notes | Driver | Status |
|---|---|---|---|
Compute boron QM data |
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| Complete |
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