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.]