NEW PARALLEL CORRELATED ELECTRONIC STRUCTURE ALGORITHMS

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: 1R43GM066484-01
Agency Tracking Number: GM066484
Amount: $107,319.00
Phase: Phase I
Program: SBIR
Awards Year: 2002
Solicitation Year: N/A
Solicitation Topic Code: N/A
Solicitation Number: N/A
Small Business Information
Q-CHEM, INC.
Q-CHEM, INC., 4 TRIANGLE DR, STE 160, EXPORT, PA, 15632
DUNS: N/A
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 JING KONG
 (724) 325-9969
 JKONG@Q-CHEM.COM
Business Contact
 HILARY POPLE
Phone: (412) 325-9969
Email: HJPOPLE@AOL.COM
Research Institution
N/A
Abstract
DESCRIPTION (provided by applicant): This proposal aims to significantly enhance existing electronic structure methods appropriate for modeling biological systems. Electronic structure methods permit the modeling of molecular systems from first principles without any experimental input or empiricism at very high computational cost. They find wide use in modeling small reaction regions as well as data generation for development of simpler empirical methods. There is strong demand to increase the size of treatable systems and reduce the time to solution for systems at the current limit of feasibility. The opportunity is to leverage the greatly increased power and greatly reduced cost of workstation/PC clusters as platforms for high-performance electronic structure calculations. New parallel algorithms based on new approximations that are suitable for distributed computing will be developed for second order Moller-Plesset theory, which yields accurate descriptions of covalent bonds, torsional potentials, hydrogen bonding and dispersion interactions in biological systems. These algorithms will be directed towards energy evaluation, and analytical derivative methods, for characterizing structural parameters and potentials surfaces. The end-result aim is to increase the size of feasible calculations by a factor of 2 to 4, without loss of accuracy, and reduce time-to-solution by more than a factor of ten for large problems.

* information listed above is at the time of submission.

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