OpenFreeEnergy / OpenFreeEnergy/openfe_analysis
Binding Site Rotational Analysis
Open
@richardjgowers is already working on this.
Since Aug 11, 2023.
- Dominant language
- Python
- Stars
- 20
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
Type
System sampling check
Question
Are there poorly sampled changes in binding site side chain rotations that aren't being sampled across some states?
Tool
MDA
Details
Rotamer detection
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