ACE, a computational tool predicting the stereochemical outcome of asymmetric reactions

ORGN 625

Nicolas Moitessier, nicolas.moitessier@mcgill.ca, Department of Chemistry, McGill University, 801, Sherbrooke St. W, Montreal, QC H3A 2K6, Canada
ACE (Asymmetric Catalyst Evaluation), a computational tool for virtual screening of asymmetric catalysts will be presented. The proposed method is based on locating transition states using molecular mechanics. Application of this method to well established asymmetric reactions validated ACE. First the method closely reproduced DFT-computed TS structures and energies. Second, virtual screening of catalysts led to the discrimination between more or less efficient catalysts
 

Chemical Information and Organic Chemistry: The Road Ahead
8:25 AM-12:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 131, Oral

Division of Organic Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006