Accession Number:

ADA331264

Title:

AASERT-Global Optimization and Sensitivity Analysis in Molecular Structure Determination

Descriptive Note:

Final rept. 15 Jul 94-31 Aug 97

Corporate Author:

PRINCETON UNIV NJ DEPT OF CHEMICAL ENGINEERING

Personal Author(s):

• Floudas, C. A.
• Rabitz, H.

Report Date:

1997-10-01

Pagination or Media Count:

4.0

Abstract:

The AASERT research dealt with 1 the molecular structure prediction via global optimization methods, 2 the sensitivity analysis, and 3 molecular dynamic simulations. Rigorous global optimization methods were proposed and applied to oligopeptides, and solvated peptides. Molecular dynamics simulations and tools were introduced at the active site of myoglobin under photolytic decarboxylation.

Descriptors:

• *MOLECULAR STRUCTURE
• OPTIMIZATION
• PHOTOLYSIS
• PEPTIDES
• SENSITIVITY
• MYOGLOBULIN

Subject Categories:

• Biochemistry
• Test Facilities, Equipment and Methods

Distribution Statement:

APPROVED FOR PUBLIC RELEASE