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SOFTWARE FOR MOLECULAR DYNAMICS SIMULATION ON A PC-BASED PROCESSOR

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: N/A
Agency Tracking Number: 16561
Amount: $37,500.00
Phase: Phase I
Program: SBIR
Solicitation Topic Code: N/A
Solicitation Number: N/A
Timeline
Solicitation Year: N/A
Award Year: 1991
Award Start Date (Proposal Award Date): N/A
Award End Date (Contract End Date): N/A
Small Business Information
25 Science Park
New Haven, CT 06511
United States
DUNS: N/A
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Evans, David S
 Principal Investigator
 (203) 786-5260
Business Contact
 1 N43 DK12271-00
Phone: () -
Research Institution
N/A
Abstract

THIS RESEARCH LEADS TO A PC-BASED MOLECULAR MECHANICS SOFTWARE PACKAGE THAT EXECUTES THE MOST COMPUTE-INTENSIVE SIMULATION AND MINIMALIZATION FUNCTIONS IN PARALLEL ON THE APX MASSIVELY-PARALLEL PROCESSOR. IT WILL BE POSSIBLE TO LINK THIS SOFTWARE PACKAGE WITH A PC VERSION OF THE AMBER MOLECULAR MECHANICS AND DYNAMICS SOFTWARE SYSTEM, REPLACING THE CORRESPONDING AMBER SUBROUTINES. THE RESULT WILL BE A TOOL WITH THE CONFORMATIONAL ANALYSIS CAPABILITIES OF AMBER, A COST WITHIN THE CAPITAL BUDGET OF AN INDIVIDUAL RESEARCHER, LOCAL, DESKTOP COMPUTING, AVOIDING THE DELAYS OF REMOTE JOBS, AND PERFORMANCE APPROACHING THAT OF CONVEX AND CRAY SYSTEMS\APPROACHING INTERACTIVE RESPONSE TIMES, EVEN FOR LARGE SIMULATIONS. IN THE FUTURE, THIS SOFTWARE PACKAGE CAN BE ADAPTED TO LINK WITH OTHER MOLECULAR MECHANICS AND GRAPHICS DISPLAY PROGRAMS. PHASE I RESULTS WILL BE A BASELINE VERSION OF AMBER THAT EXECUTES ON A 386 OR 486 PC, A PC VERSION OF AMBER THAT CONTAINS AT LEAST ONE APX-ACCELERATED FUNCTION, A REPORT SUMMARIZING THE PC/APX-RELATED DESIGN ISSUES, THEIR SOLUTION AND A DEVELOPMENT PLAN FOR PHASE II.

* Information listed above is at the time of submission. *

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