Molecular Docking and Chemoinformatics
import numpy as np
import matplotlib.pyplot as plt
import pandas as pdLevels of Theory
| Level | Method | System Size | Use Case | |-------|--------|-------------|----------| | QM (ab initio/DFT) | Schrödinger equation | ~100–500 atoms | Bond breaking, charge distributions, FF parameterization | | Semi-empirical (AM1/PM3) | QM + empirical params | ~1000 atoms | Quick estimates, QM/MM boundary | | Molecular mechanics | Force fields | W
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