Projektnummer

0053629

Zusammenfassung

Quantum-chemical (QM) methods allow, in principle, for the exact calculation of molecular properties. However, systematic approximations are needed for solving the Schrödinger equation. Using modern linear-scaling methods molecules in the 1000 atoms regime can be studied. Despite of this success, the description of molecular processes in complex biomolecular systems is hampered by both their size and the need for a reliable treatment of solvent and dynamic effects. Therefore, the present proposal firstly aims to combine linear-scaling quantum-chemical methods with simple force field a...