Transcript Quantum Mechanical Methods for Drug Design

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: [email protected]; [email protected]
Phone: +41 44 635 55 21. Fax: +41 44 635 68 62
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 103 to 104 atoms as well as extensive systems
(solids, liquids)
4) Relation to “Nearsightedness:
5) Application to Drug Design