Open, Cross Platform Chemistry Application

Award Information
Agency: Department of Defense
Branch: Army
Contract: W912HZ-11-P-0019
Agency Tracking Number: A102-110-0706
Amount: $119,956.00
Phase: Phase I
Program: SBIR
Awards Year: 2010
Solicitation Year: 2010
Solicitation Topic Code: A10-110
Solicitation Number: 2010.2
Small Business Information
Kitware
28 Corporate Drive, Clifton Park, NY, 12065
DUNS: N/A
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Marcus Hanwell
 R&D Engineer
 (518) 371-3971
 marcus.hanwell@kitware.com
Business Contact
 William Schroeder
Title: President
Phone: (518) 371-3971
Email: 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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