davidkastner/quantumPDB
Workflow for generate a database of proteins with quantum properties
This tool helps computational chemists and material scientists prepare protein structures for quantum mechanical calculations. It takes a Protein Data Bank (PDB) ID as input and generates clean, protonated protein structures, including options for adding missing loops and hydrogens. The output consists of ready-to-use cluster models and input files for Density Functional Theory (DFT) calculations, streamlining the setup for complex simulations.
Use this if you need to systematically prepare protein structures for quantum mechanical modeling, generate cluster models from proteins, and automate the creation of input files for DFT calculations.
Not ideal if you are looking for a tool for general protein visualization, molecular dynamics simulations, or if your work does not involve quantum chemical calculations on protein systems.
Stars
12
Forks
3
Language
Python
License
MIT
Category
Last pushed
Feb 25, 2026
Commits (30d)
0
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