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If both oxygens are part of a hydroxyl, rotate the oxygen with the lower numbered address in memory.
Probably do this in `Molecule::get_intermol_binding()` right inside the `if (!shielded())` contr…
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_From @dosumis on February 13, 2017 12:8_
Motivation: We need a partonomy for cell-communication and cell-cell signaling that is suitable for providing differentia to define MFs for *signaling* rece…
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The Toll signaling pathway GO:0008063 is described as "A series of molecular signals initiated by the binding of an extracellular ligand to the receptor Toll on the surface of a target cell, and end…
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[INFO ] Running calculations on normal system...
[INFO ] Beginning PB calculations with /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/ambertools/21/bin/sander
[INFO…
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Hi, I'm testing BLUES with the `1H1R` [ligand](https://www.rcsb.org/structure/1H1R), which was [shown](https://pubs.acs.org/doi/10.1021/ct300911a) to have two possible binding modes:
![企业微信截图_165720…
kexul updated
2 years ago
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### Setup
I am reporting a problem with Biopython version, Python version, and operating
system as follows:
>>> import Bio; print(Bio.__version__)
1.79
>>> import platform; print(platform.p…
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### My Question is...
Hello, I tried to run some calculation based on some experimental data, and I didn't get the result like the experiment relatively (I mean the order of free energy values for co…
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As I know that, current models only return one output for each pair ligand-receptor. Does the current model extend to support multiple suggestions binding sites output with the ranking?
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [X] Write a m…
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在运行KDD 2021 paper: "Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity".这篇文章的代码数据处理部分命令行时
python preprocess_pdbbind.py --data_path_core YOUR_DATAS…