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**Describe the issue.**
The original and current thematic focus of this list is the application of machine learning methods to the domain of atomistic simulation. These include molecular modeling, …
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1.) Current design does not contain College
Add a college field to filter the list of degree programs that will show under the degree program field (autocomplete)
2.) Current design has no uniform…
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Hi all!
For my project, I wish to describe the protein-ligand interactions between Mur Ligase and a known inhibitor, and hopefully, use this information to modify the molecule to extend its spectr…
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1. Should the paper be worked on now or should we all wait for more data to come in?
2. What journal do we want to publish this work into?? Journal of Antimicrobial Chemotherapy perhaps?
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I have a pipeline using biobb to do a virtual screening. The pipeline admits SDF files or SMILES files for the ligand library. In the case of SMILES, the workflow will generate a protonated conformer …
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Our next meeting is on Feb 22 and we'll be meeting at
**Times:** Amsterdam - 10 PM, London - 9 PM, USA (New York) - 4 PM, Sydney - 8 AM (23rd of Feb)
**Zoom link:** https://uni-sydney.zoom.us/j/…
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Segmentation fault issues like:
> ./Vina-GPU --config 2bm2_config.txt
>
> Reading input ... done.
> Setting up the scoring function ... done.
> Analyzing the binding site ... done.
> Using rand…
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I've just read Basins with Tentacles by Yuanzhao Zhang and Steven H. Strogatz:
![image](https://user-images.githubusercontent.com/19669089/233044241-817bb0d9-cc18-4827-ab29-efaa3eafba9b.png)
The…
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Hi @lpatiny . What we'd love to do is this:
1) Post data about a chemical reaction we've done to a public folder. This would include everything your ELN would need to show the reaction in question (g…
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## Motivation
AiiDA is mostly used in the chemistry and materials science domains, where Python is very popular. Many users, therefore, will have Python-based codes that they want to use through or…