New Rosetta score parts for design puzzles

Case number:699969-2010546
Topic:General
Opened by:nspc
Status:Open
Type:Suggestion
Opened on:Sunday, October 11, 2020 - 17:50
Last modified:Sunday, October 11, 2020 - 22:22

I have a suggestion in design puzzles :

We can have some new score parts that are active only when player protein residues are near a target protein residue.

For exemple, in the same idea of DDG we can compare some existing score parts when protein is attached and detached.
Pairwise and hydrogen bouds can be interesting. We can get a bonus if there are better when protein is attached.

For hydrophobic, it is different, it can be good in attached protein version and bad in detached protein version, because it becomes unbured in detached one.
So we can have a score part that give a malus in this situation (Of course a pi stacking that give good score can compensate the malus).

Thoses new scores can be in a new objective that add all scores, or directly in "score parts" ?

The idea is to have a score system more accurate and fast to compute.
It help recipes to keep the correct Amino Acid when it mutate. Because recipes use often global scores to know if it is the good choise.
And there is often a bad mutation that can maybe being resolved with this new system.

thank for reading and awser to my suggestion.

(Sun, 10/11/2020 - 17:50  |  1 comment)


agcohn821's picture
User offline. Last seen 1 day 4 hours ago. Offline
Joined: 11/05/2019
Groups: Foldit Staff

Hi NSPC,

Thank you for your suggestion--I have passed it along to the team.

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Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, RosettaCommons