Molecular Modeling
Libraries: rdkit, numpy, matplotlib, pandas, mdanalysis
External tools: GROMACS, AutoDock Vina, SWISS-MODEL, Modeller, PyMOL
import numpy as np
import matplotlib.pyplot as plt
import pandas as pd
np.random.seed(42)
Applications
| Application | What modeling provides | Example |
|---|---|---|
| Drug discovery | Binding poses and affinities | Virtual screening |
| Protein engineering | Effects of m |
[Description truncada. Veja o README completo no GitHub.]