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![image](https://github.com/user-attachments/assets/15ace17a-a9ba-4cb6-82aa-4a54e93d4ce6)
* Could use docking of insecticides in P450s as an example. Assess impact of amino acid changes.
* Or F120…
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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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I am working on a molecular docking project that involves interaction with a 3D interface.
1. When a user uploads a complex file, I would like to automatically determine the center coordinates base…
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Thanks for your interesting work!
Can you provide more details about the docking protocols of the molecular docking software mentioned in your paper (e.g. Autodock Vina, Vinardo, Smina)? I would like…
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Hello,
I am new to molecular docking and currently trying to install and run AutoDock-GPU on my Ubuntu system. While following the installation instructions for AutoDock-GPU, I encountered an issue…
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### Issue summary
Docking simulation was performed using vina and gnina, respectively.
Next, we calculated the RMSD of the template and simulation results using the TOOL provided by “The Yang Zhan…
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Hello! Can you provide the code for evaluating moleculars docking in the paper?Thank you!
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https://arxiv.org/abs/2210.01776
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[Hou, Tingjun, Junmei Wang, Youyong Li, and Wei Wang. “Assessing the Performance of the Molecular Mechanics/Poisson Boltzmann Surface Area and Molecular Mechanics/Generalized Born Surface Area Methods…
cramg updated
3 years ago
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Hi, I am a beginning user of openmm toolkit. I followed [this tutorial](https://htmlpreview.github.io/?https://github.com/openmm/pdbfixer/blob/master/Manual.html) and everything seems good. However, I…