Slides

QM/MM: Bonded interactions
Pseudopotentials
• Introduced if covalent bonds connec4ng the QM and the MM system
are cut
• Link atom-­‐based scheme
• QM part is electronically saturated by using capping atoms (o‚en
monovalent atoms such as hydrogen, whose addi4onal degrees of
freedom should be constrained as far as possible or even
eleminated.
• Alterna4vely, molecular pseudopoten4als can be constructed to
saturate the valence of these QM atoms at the MM boundary.
U. Röthlisberger, P. Carloni Drug-Target Binding Investigated by
Quantum Mechanical/Molecular Mechanical (QM/MM) Methods,
Lect. Notes Phys. 704, 449–479 (2006).
MM
QM