1. Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and Amedeo Caflisch Department of Biochemistry,University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland Current Topics in Medicinal Chemistry Volume 10, Number 1, January 2010 E-mail: t.zhou@bioc.uzh.ch; Caflisch@bioc.uzh.ch Phone: +41 44 635 55 21. Fax: +41 44 635 68 62

2. 1)Most valuable feature of DFT for structural chemistry is its success in quantitatively predicting equilibrium structures (typically ~ 1-2%). Remains a major theoretical challenge 2)Dissociation energy much less dramatic (typically ± 10%) 3)Ability of DFT to economically describe molecules with up to 10 3 to 10 4 atoms as well as extensive systems (solids, liquids) 4)Relation to “Nearsightedness: 5)Application to Drug Design