1 / 3

Quantum Mechanical Methods for Drug Design: The Power of DFT

Discover how Density Functional Theory (DFT) revolutionizes structural chemistry by predicting equilibrium structures with precision and tackling the challenge of dissociation energy. Explore its cost-effectiveness in analyzing complex molecules and its application in drug design.

lexiss
Download Presentation

Quantum Mechanical Methods for Drug Design: The Power of DFT

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Quantum Mechanical Methods for Drug Design Ting Zhou, Danzhi Huang, and AmedeoCaflisch 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. Most valuable feature of DFT for structural chemistry is its success in quantitatively predicting equilibrium structures (typically ~ 1-2%). Remains a major theoretical challenge Dissociation energy much less dramatic (typically ± 10%) Ability of DFT to economically describe molecules with up to 103 to 104 atoms as well as extensive systems (solids, liquids) Relation to “Nearsightedness: Application to Drug Design

More Related