Path D - Module 27: Conformational Engineering

The gating of an ion channel involves large conformational changes in the transmembrane helices. In this module, you will learn to rotate these helices by changing their dihedral angles manually.

import molsysmt as msm
molsys = msm.convert('pdb:1K4C', to_form='molsysmt.MolSys')

# Shift the backbone phi angles of a hinge region
msm.structure.shift_dihedral_angles(molsys, selection='group_id==90', phi='10.0 deg')
print("Hinge region rotated.")