enzymes
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List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
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Mar 16, 2025
A machine learning model for the prediction of optimal growth temperature of microorganisms and enzyme catalytic optima
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Sep 30, 2020 - Python
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
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May 30, 2024 - Python
Web scraper to retrieve protein data catalogued by the CAZy, UniProt, NCBI, GTDB and PDB websites/databases.
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Dec 27, 2024 - Python
A way to extract specific information from CAZy
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Nov 16, 2024 - Python
Workflow for generate a database of proteins with quantum properties
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Feb 25, 2025 - Python
contains general information about the openTECR database
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Mar 16, 2025
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
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Jan 29, 2025 - Python
Graph Analysis Course Notes
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Nov 7, 2019 - Python
Streamlit App for Node and Graph Classification and Explainability
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Jan 27, 2025 - HTML
This repository contains labs and tutorials on Convolutional Graph Networks (GCNs).
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Dec 9, 2024 - Jupyter Notebook
Molecular size calculations for enzyme reaction screening in metal--organic frameworks
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Feb 10, 2021 - Jupyter Notebook
A library for parsing out data from the BRENDA database html files
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Feb 4, 2021 - HTML
contains the actual data for the openTECR database
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Mar 17, 2025
Enzyme kinetic assays in the Fluidigm Biomark HD instrument
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Feb 3, 2021 - HTML
Figure 5 - Learning to read and write in evolution: from static pseudoenzymes and pseudosignalers to dynamic gear shifters
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Jul 11, 2019 - HTML
Generalized yields of coupled enzymatic reactions.
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Mar 17, 2025
Pipeline developed during my MSc thesis: "Detection of Metagenomic Enzyme Variants of Biotechnological and Ecological Interest: The Case of Plastic-Degrading Enzymes"
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Jul 2, 2024 - Python
Sample program for cluster analysis
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Feb 24, 2022 - Jupyter Notebook
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