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This step follows on from Issue #2 where you will have prepared your ligands from SMILES strings using Gypsum-DL. For this virtual screen I have used the [SARS-CoV2 helicase - holo complex, nsp13](htt…
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## *Repository Creation Request for Bioinformatics and Computational Biology*
1. #### Coordinating Institute: Amrita Vishwa Vidyapeetham
2. #### Approver’s Name: Dr. Shyam Diwakar
3. #### …
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## *Lab/Experiment(s) Hosting Request*
1. **Hosting Unit**:
| Conversion of sequence from one database format to another using file format converter | [Experiment repository URL](https://virtual-…
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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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**Is your feature request related to a problem? Please describe.**
For visualisation of protein dynamics or geometry optimizations the PDB information should be preserved in the optimization log. Rig…
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"Docking" used to be a Topic (EDAM 1.12) but was deprecated, and merged into the notion of [Molecular modeling](http://edamontology.org/topic_2275). Yet it's suggested as a topic in https://github.co…
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In theory, do you guys think all brain diseases could be diagnosed through connectomics or are there brain diseases you think that are inherently not based upon connectivity nor alter connectivity in …
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Let's put datasets here. In order to avoid confusion, the dataset refers to curated data from the database which we can use in ml and AI models. Database refers to Clinvar where they have raw data onl…
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How do we visually summarize a MSM?
- Naive: draw a network where the nodes are exemplars of each state and edges are transition rates, e.g.
![image](https://cloud.githubusercontent.com/assets/57590…
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Hi !
I am a newbie, I am trying to find some tools to do QM/MM or QM/MM MD with protein and Small molecules.
I think maybe i can use ORCA&Chemshell&some MD software.
But today i find your ASH.
C…