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Open, Cross Platform Chemistry Application

Award Information

Agency:
Department of Defense
Branch:
Army
Award ID:
Program Year/Program:
2012 / SBIR
Agency Tracking Number:
A2-4714
Solicitation Year:
2010
Solicitation Topic Code:
A10-110
Solicitation Number:
2010.2
Small Business Information
Kitware
28 Corporate Drive Clifton Park, NY 12065-8688
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 2012
Title: Open, Cross Platform Chemistry Application
Agency / Branch: DOD / ARMY
Contract: W912HZ-12-C-0005
Award Amount: $721,573.00
 

Abstract:

The proposed work aims to create an extensible, open, cross-platform desktop chemistry workbench. The focus of this Phase II proposal will be on developing a suite of loosely coupled applications to access standalone programs and databases used by ERDC researchers in connection with environmentally important aspects of military compounds. Existing open-source frameworks will be leveraged to provide both the standard chemical structure representations, and novel visualizations will be provided using cutting-edge visualization techniques. The application will use standalone computational tools for physical property prediction and databases with experimental and predicted properties. Integration with HPC resources will be developed, along with structure manipulation, input generation and novel visualization techniques. Phase II will create an integrated cross-platform application, utilizing best of breed external programs and databases in 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 datasets. An open, extensible, world-class platform for the manipulation, visualization and analysis of chemical data will be developed.

Principal Investigator:

Marcus Hanwell
Researcher
(518) 371-3971
marcus.hanwell@kitware.com

Business Contact:

Vicki Rafferty
Contracts Administrator
(518) 371-3971
contracts@kitware.com
Small Business Information at Submission:

Kitware
28 Corporate Drive Clifton Park, NY -

EIN/Tax ID: 141802694
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No