Path C - Module 42: Molecular Mechanics (Energies)

Binding energy is the holy grail of drug design. In this module, you will learn to calculate the potential energy of the Mpro-inhibitor complex.

import molsysmt as msm
molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)
energy = msm.molecular_mechanics.get_potential_energy(molsys)
print(f"Potential Energy: {energy}")