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Hi! This is a great package with many useful resources!
After looking into it, we were wondering if it can also be used to model cellular communication. More precisely, we would like to extend INDRA…
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- MDFP (https://pubs.acs.org/doi/10.1021/acs.jcim.6b00778), a package for extracting features from molecular dynamics trajectories, which can be used for machine learning applications.
- LigGrep (htt…
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Please provide as much information as you can:
* **Suggested term label:** microtubule destabilizing activity / microtubule catastrophe promoting activity
* **Definition (free text)** A prote…
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Opened issue to list here other Python libraries to be checked.
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When I use your full_atom.ckpt to sample for the protein pockets in the test set of CrossDocked dataset, the following error occured.
```
File "DiffSBDD/equivariant_diffusion/dynamics.py", line 14…
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Hi there !
What is the project about ?
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### Context
The glycoprotein complex (GPC) is the only surface protein of the Lassa virus (LASV) and plays a crucial role in mediating entry into host cells. It is also a primary target for neutr…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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I'm doing simulation of membrane protein with amber14-all.
All of my proteins are correctly oriented from OPM.
When i call the Modeller.addMembrane() method, sometimes it works and sometimes it fail…
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Hello Alessio,
Since few months now, I use the ring plugin to characterize some antibody_protein dynamics.
Also, you sent to me the bin for ring and we use it on our linux station. (With 5000 fram…