Application
of Semi-Empirical Quantum Chemical Methods as Scoring Function in Docking
•Increasing
power of modern computers and development of new computational methodologies make it possible to perform quantum chemical calculations on several thousands of atoms.
• Quantum chemical methods give a more
consistent and rigorous treatment
of a molecular system. For example, quantum chemical methods describe both polarization and charge-transfer effects in a more realistic manner than by using point charges in force field
approaches.