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Hi,
I'm using GIST to measure energetics of water displacement upon ligand binding to a protein cavity. I've been following this [tutorial from ambermd.org](https://ambermd.org/tutorials/advanced/tu…
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I use the pycharm,this is my .py
![屏幕截图 2024-09-03 202801](https://github.com/user-attachments/assets/11aa0a0b-0971-4b02-8563-c32d3ef6fc31)
this is where is my problem happen
I check the traject…
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`FileNotFoundError: [Errno 2] No such file or directory: '1z6e_protein_temp_out.csv'`
Running the cell with `compute_inp_surface(target_filename, ligand_filename, dist_threshold=10)` in the Docking…
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Hi,
I'm evaluating the shape complementarity of a set of proteins, but to evaluate the protein 5LQB the result I get score is zero, in the paper says it is zero when there is no contact, but if yo…
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SPICE 2 is close to finished, which means this is a good time to discuss possible additions for version 3. Here are some ideas to get things started.
- **Nonbonded interactions between amino acids…
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Looking for literature to identify important features of minicells and every information we'd find interesting (e.g biosafety, separation....)
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There are a number of concerns regarding this work.
- [x] 1) There is little innovation in this work. The formulation is well-known. There have been numerous papers on this approach.
- [x] 2) …
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Hi, Hope you can help. Is there an alternative for this? e.g regulation of AMPA receptor availability? Thanks
Relevant publication: PMID: 37228199
CP-SB updated
4 months ago
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Title: Inhibition of SARS Pseudovirus Cell Entry by Lactoferrin Binding to Heparan Sulfate Proteoglycans
# General Information
## Please paste a link to the paper or a citation here:
Link: …
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Hello, I have a question, when running the file get_fragment_vocab.py, the vocab of the fragment can be saved, why does the fragment need to be re-acquired in the file get_training_data.py, and align …