Simulations of chemical reaction
in biomolecules
(Hybrid QM/MM molecular
dynamics)
QM/MM Modeling Approach
Historical Overview
Historical Overview
Hybrid computational schemes
Termination of QM region
Choice of QM model
Choice of MM model
Valence force fields
Valence force fields
Shell model force fields
Choice of MM model
Conventional QM/MM Scheme
QM/MM Coupling
QM/MM non-bonded interactions
Mechanical embedding
Electrostatic embedding
Neutral charge embedding
Neutral charge embedding
Neutral charge embedding
Neutral charge embedding
Boundary adjustments
Software implementation