AASERT-Global Optimization and Sensitivity Analysis in Molecular Structure Determination

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.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1997
Accession Number
ADA331264

Entities

People

  • C. A. Floudas
  • H. Rabitz

Organizations

  • Princeton University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Carbon Monoxide
  • Chemical Compounds
  • Chemical Engineering
  • Chemistry
  • Computational Science
  • Computer Science
  • Dielectric Gases
  • Dynamics
  • Energy
  • Engineering
  • Molecular Dynamics
  • Molecular Structure
  • Optimization
  • Peptides
  • Potential Energy
  • Sensitivity
  • Simulations

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Molecular and Cellular Biochemistry
  • Quantum Chemistry