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Hi
How is it possible to generate a structure database from my own protein structures in order to search with new proteins? I tried to generate new descriptors but it seems this is just for a prot…
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I think we can find a published list of some proteins with large conformational changes and spin off simulations of these and run through the analysis. Correlations between angles with large direction…
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### Team Name:
Lindwurm
### Team Member:
Sangwoo Park ( shadow1229@naver.com / shadow1229@snu.ac.kr )
### Project Description:
The goal of the project is building quantum machine lea…
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regulation of cytoplasmic microtubule organization
PMID:38442865
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Title | The fission yeast NDR kinase Orb6 and its signalling pathway MOR regulate cytoplasmic microtubule organization du…
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Hi! I am trying to generate molecules based on MTOR and MEK1 as written in the Github repo, but I am missing the `ligand_smiles.txt` for both protein, as stated in the `scoring_definition.csv`. Are bo…
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Hello, the data you gave is the data after processing. Can you give a part of the data that hasn't been processed (or give a link)? The way you handle the data is what's in the utils file?
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A summary of what we discussed today regarding PDB stuff @kimrutherford @ValWood
## Best structure
It seems the PDB identifies a "best structure" for a given gene depending on coverage + resolu…
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We should switch to openMM for minimization after structural models have been built.
- Need to minimize structures with small molecules bound
- Want to score structures with both protein+ligand …
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I have observed negative bits score for some pairs of protein structures in an all-against-all comparison of a collection of structures. I don't understand how this is possible, because Smith-Waterman…
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OpenMM now supports non-cubic boxes, we should see if we could pass this as a user input (through SolventComponent?).