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Quantum Computation with Effective Fragment Potential

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
79884
Program Year/Program:
2009 / SBIR
Agency Tracking Number:
GM076847
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Q-CHEM, INC.
5001 BAUM BLVD, STE 690 PITTSBURGH, PA -
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 2009
Title: Quantum Computation with Effective Fragment Potential
Agency: HHS
Contract: 2R44GM076847-02A1
Award Amount: $749,961.00
 

Abstract:

DESCRIPTION (provided by applicant): This Phase II proposal seeks support for completing implementation of effective fragment potential (EFP) method [J. Phys. Chem. A, v.105 p.293 (2001)] in the Q-Chem electronic structure program. The EFP approach enables one to treat large systems with localized interactions by separating them into a small important part (e.g., reaction center) treated quantum mechanically (QM), and the environment, which is further subdivided into the so-called effective fragments (EFs ). Conceptually, the EFP method is similar to the popular QM/MM (molecular mechanics) scheme; however, it replaces empirical MM force fields by rigorous interactions derived from QM calculations of individual fragments. Once the necessary parameters of EFs are pre-computed and stored in an auxiliary database, the cost of an EF calculation is very similar to that of a QM/MM one. During Phase I, we completed most of the steps necessary for pre-computing EF parameters and energy calculation. During Phase II, w e propose to complete energy calculation, as well as implement analytic gradient calculation, which is crucial tool for computational research. The full implementation of the EFP method in Q-Chem will enable the researchers to apply advanced QM methods (e. g., equation-of-motion and coupled-cluster methods) to study opens-shell and electronically excited centers in biological molecules, solutions, and materials. PUBLIC HEALTH RELEVANCE: Quantum modeling is the most accurate and versatile among different mole cular simulation methods of biological systems. In this SBIR Phase II application, we propose to implement and develop a method that will enable accurate quantum mechanical modeling for large systems. The resulting program will significantly increase resea rchers' quality of work will extend the application scope of quantum methods for the simulations of biological systems.

Principal Investigator:

Jing Kong
4126870695
JKONG@Q-CHEM.COM

Business Contact:

Jing Kong
Small Business Information at Submission:

Q-CHEM, INC.
Q-CHEM, INC. 5001 BAUM BLVD, STE 690 PITTSBURGH, PA 15213

EIN/Tax ID: 251771588
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No