Open, Cross Platform Chemistry Application

Award Information
Agency:
Department of Defense
Branch
Army
Amount:
$69,987.00
Award Year:
2010
Program:
SBIR
Phase:
Phase I
Contract:
W912HZ-11-P-0019
Award Id:
97934
Agency Tracking Number:
A102-110-0706
Solicitation Year:
n/a
Solicitation Topic Code:
ARMY 10-110
Solicitation Number:
n/a
Small Business Information
28 Corporate Drive, Clifton Park, NY, 12065
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
Marcus Hanwell
R&D Engineer
(518) 371-3971
marcus.hanwell@kitware.com
Business Contact:
William Schroeder
President
(518) 371-3971
will.schroeder@kitware.com
Research Institution:
n/a
Abstract
This project aims to create an open, cross platform desktop application for chemistry. The focus in Phase I will be on developing a prototype application around stand-alone programs and databases used by ERDC researchers in connection with environmentally important aspects of military compounds. This involves collaboration with the developers of GAMESS to leverage its functionality, specifically for physical property prediction. Existing open source frameworks will be leveraged to provide both the standard chemical structure representations, and novel visualizations using cutting edge visualization techniques. The application will use stand-alone computational tools for physical property prediction and databases with experimental and predicted properties. Integration with HPC resources will be prototyped in Phase I, along with structure manipulation, input generation and novel visualization techniques. Phase II will move towards a tightly integrated cross platform application, integrating best of breed external programs and databases into a cohesive application acting as the center of the computational chemist's workflow. The application will be extended to implement a client-server architecture in order to enable generation and analysis of large data sets. An open, extensible, world class plaform for the manipulation, visualization and analysis of chemical data will be developed.

* information listed above is at the time of submission.

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