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**Problem Statement:** `Having a simple, no-nonsense queried database of antivirals that are BBB permeable or not? `
**Preliminary Approach:** @fwmeng88 's upcoming computational model to be applie…
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Some IDEs store settings in folders that are not automatically `.gitignore`'d here. The three IDEs I know of that computational chemistry-ish developers use are
* VS Code - `.vscode/`, handled in #…
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Hi everyone,
I am Khanh Nguyen, I am a master student in Pharmaceutical Sciences and my supervisor is Dr. Thomas Velenosi. Our lab's research focuses on the study of metabolic biomarkers and lipid…
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Hello,
I was wondering if I can use AutoDock-Vina for docking between proteins and peptides.If not, do you have other suggestions?
Best Regards
Soodabeh
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This feature is important for simulating electron avalanche breakdown. Should be rather straightforward to implement, as many open-source codes have this feature.
This issue serves as a "notebook" …
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Hi,
I'm currently working on allowing database relative path for icon location. At the moment, if one set a relative path, it points to eclipse directory, I'd prefer to have it pointing to the databa…
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Hello,
I successfully compiled Vina-GPU 2.1 on my Linux server and ran the docking for the test case receptor and ligand, but when I ran it for my interested receptor (2b6g_Protein_Model_1H.pdbqt) …
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Hi,
I have followed the instructions in README to compile and install `QuickVina2-GPU-2-1`.
But when I run the example, it returns:
```
###################################################…
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Multi-scale models with hierarchical grids should be possible here. Essentially this just requires relaxing the "All grids are the same size" rule, and allowing users to write interactions between dif…
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### What would you like to report?
Here is a list of requirements that (in my opinion) should be checked to ensure that the combo QuAcc/Parsl is production-ready.
- [ ] Use the full capabilities…