kvantemekaniskmolekylærmekanisk
The concept kvantemekaniskmolekylærmekanisk describes a hybrid computational framework that couples quantum mechanical (QM) treatment of a small, chemically active region with a molecular mechanical (MM) description of the surrounding environment. The aim is to achieve electronic-structure accuracy where needed while keeping the overall computational cost manageable for large systems such as enzymes, solvated complexes, or materials interfaces.
The system is partitioned into QM and MM regions. The QM region is treated with quantum chemistry
Implementation concerns include boundary treatment, choice of QM/MM partition, size of the QM region, treatment of
Applications include enzymatic catalysis, ligand binding and drug design, photochemical processes in solvents, catalytic surfaces, and
Advantages and limitations: improved cost-to-accuracy trade-off, but challenges include boundary artifacts, dependence on force-field quality, and