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Density Functional Theory for van der Waals Interactions

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
89211
Program Year/Program:
2008 / SBIR
Agency Tracking Number:
GM084555
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Q-Chem, Inc.
6601 Owens Drive Suite 105 Pleasanton, CA 94588-3369
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2008
Title: Density Functional Theory for van der Waals Interactions
Agency: HHS
Contract: 1R43GM084555-01
Award Amount: $103,249.00
 

Abstract:

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model atomic and molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among the qua ntum chemistry methods, density functional theory (DFT) is perhaps the most widely used, especially in molecular biology, due to its ability to accurately model a wide range of molecular systems with reasonable computational cost. Still, DFT does not inclu de the dispersion correlation effect, or van der Waals interaction, which plays a critical role in the determination of the overall conformations of molecular systems and accordingly, is indispensable in the study of DNA and proteins, molecular recognition , the packing of crystals, etc. We propose to add the ability to accurately model dispersion effects within the DFT framework. Specifically, we will develop and implement self-consistent-field (SCF) and gradient solutions to a recently proposed dispersion model, which has been shown to yield very accurate dispersion coefficients for R-6 and higher order terms with no empirical parameters, and very accurate binding energies for weakly bound systems and relative conformation energies with a damping term of ju st two empirical parameters. Currently this model cannot be applied in practical studies because it can only be used to calculate molecular energies due to the lack of SCF and gradient algorithms. The successful development and implementation of the model will lead to much more reliable DFT solutions for real chemical and biological problems. PUBLIC HEALTH RELEVANCE: This project aims to develop and implement a very accurate DFT method. DFT is at the core of molecular modeling and is applied widely i n biological research/development and in drug discovery. The improved DFT will significantly increase researchers' quality of work and extend the application scope of DFT.

Principal Investigator:

Jing Kong
4126870695
JKONG@Q-CHEM.COM

Business Contact:

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