Ab-Initio Geometry Optimization of Large Molecules

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: 2R44GM067335-02A1
Agency Tracking Number: GM067335
Amount: $779,450.00
Phase: Phase II
Program: SBIR
Awards Year: 2005
Solicitation Year: 2005
Solicitation Topic Code: N/A
Solicitation Number: PHS2005-2
Small Business Information
Q-Chem, Inc., 5001 Baum Blvd, Ste 690, Pittsburgh, PA, 15213
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 (412) 687-0695
Business Contact
Phone: (412) 687-0695
Research Institution
DESCRIPTION (provided by applicant): Density-Functional Theory (DFT) is highly desirable for modeling biomolecules due to its accuracy. While DFT calculations of the energy are now common for large molecules, the use of DFT geometry optimizers is still confined to relatively small molecules containing no more than thirty atoms. The key limitation is that the number of steps required to reach the optimum geometry increases with the number of atoms in the molecule. Furthermore, conventional optimizers perform particularly poorly for the floppy molecules typically encountered in biochemistry. This proposal is based on a radical change in the algorithm for DFT geometry optimization, potentially enabling a quantum leap in the size of molecules that can be optimized. The new optimizer takes a much more accurate geometry step than conventional optimizers, so that the optimum geometry is reached in a small number of steps (about 10 for Taxol). Each of these 'smart steps' is obtained via the iterative solution of an equation which is ill-conditioned for floppy molecules. In phase I we devised an economical procedure to solve this ill-conditioned equation, and in phase II we propose to complete the development of a geometry optimizer based on this smart step. The proposed algorithm will be implemented in the Q-Chem software package and, if successful, widely distributed through Q-Chem, Inc. and Spartan, Inc.

* Information listed above is at the time of submission. *

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