Projektnummer

0050236

Zusammenfassung

The aim is to develop combined quantum-mechanical (QM) and molecular-mechanical (MM) methods for biomolecular simulations, which incorporate multi-reference configuration interaction (MR-CI) and second-order perturbation (MR-MP2) treatments as QM component. These methods are expected to be more accurate and more reliable than existing standard QM/MM approaches, and applicable to complex and electronically demanding biomolecular systems which cannot be described properly by single-reference QM treatments (for example, open-shell metalloenzymes and electronically excited states in prote...