Opened 6 years ago
#2311 assigned defect
Implement "backrub" algorithm for rotamer optimization
| Reported by: | Owned by: | Eric Pettersen | |
|---|---|---|---|
| Priority: | moderate | Milestone: | |
| Component: | Structure Editing | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
A less pressing potential enhancement would be to include the "backrub" algorithm when optimising the rotamer for clashes/fit to density (https://academic.oup.com/bioinformatics/article/24/13/i196/233217). It's quite simple to implement and often makes a big difference, although it still doesn't help in every case (in particular, a 180 degree flip around chi1 of Ile, where you really need a degree of freedom waggling CB ~parallel to the N-C axis to avoid the sidechain staying obstinately out of density). I have a basic version in ISOLDE, although I need to do some more intelligent weighting of density vs. clashes and prior probability before it'll be really useful.