SBIR Phase I: Software for fast and accurate density functional calculations on biomolecules

Award Information
Agency:
National Science Foundation
Branch
n/a
Amount:
$92,000.00
Award Year:
2002
Program:
SBIR
Phase:
Phase I
Contract:
n/a
Award Id:
58239
Agency Tracking Number:
0214787
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
2013 Green Acres Road, Ste. A, Fayetteville, AR, 72703
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
JonBaker
(501) 521-5118
baker@pqs-chem.com
Business Contact:
() -
Research Institute:
n/a
Abstract
This Small Business Innovation Research (SBIR) Phase I project proposes to develop a fast density functional (DFT) program for accurate electronic structure calculations on medium-sized molecules (30-200+ atoms). The proposed method will have the same accuracy as traditional integral-based DFT codes, but will be an order of magnitude faster, with the speed-up increasing with system size. The increased efficiency is particularly important for molecular dynamics applications. In the Phase I project, the accuracy and speed of the method for single-point DFT energies will be demonstrated. In a follow on Phase II project, a fully functioning program will be developed, including gradients (for geometry optimization and dynamics), second derivatives (for vibrational frequencies), NMR chemical shifts and other important molecular properties. The code will be parallelized, integrated into our PQS program and supplied with our QuantumStation, a combined hardware-software package for running parallel implementations of the most important methods of quantum chemistry. The commercial application of this project is in the area of software development for academic and business community involved in biological and biomedical research.

* information listed above is at the time of submission.

Agency Micro-sites


SBA logo

Department of Agriculture logo

Department of Commerce logo

Department of Defense logo

Department of Education logo

Department of Energy logo

Department of Health and Human Services logo

Department of Homeland Security logo

Department of Transportation logo

Enviromental Protection Agency logo

National Aeronautics and Space Administration logo

National Science Foundation logo
US Flag An Official Website of the United States Government