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

A machine learning model for the prediction of optimal growth temperature of microorganisms and enzyme catalytic optima

KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.

A way to extract specific information from CAZy

Web scraper to retrieve protein data catalogued by the CAZy, UniProt, NCBI, GTDB and PDB websites/databases.

MicrobeRX

Workflow for generate a database of proteins with quantum properties

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

contains general information about the openTECR database

Graph Analysis Course Notes

Streamlit App for Node and Graph Classification and Explainability

This repository contains labs and tutorials on Convolutional Graph Networks (GCNs).

Molecular size calculations for enzyme reaction screening in metal--organic frameworks

A library for parsing out data from the BRENDA database html files

contains the actual data for the openTECR database

Figure 5 - Learning to read and write in evolution: from static pseudoenzymes and pseudosignalers to dynamic gear shifters

Enzyme kinetic assays in the Fluidigm Biomark HD instrument

Generalized yields of coupled enzymatic reactions.

Pipeline developed during my MSc thesis: "Detection of Metagenomic Enzyme Variants of Biotechnological and Ecological Interest: The Case of Plastic-Degrading Enzymes"

Sick Fits Store - Frontend