New Tools for Molecular Structure Determination: Global Optimization and Identification of Critical Variables

Abstract

This research dealt with (i) the molecular structure prediction via global optimization methods, (ii) the sensitivity analysis, and (iii) molecular dynamics 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 myoglobulin under photolytic decarboxylation.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2000
Accession Number
ADA380561

Entities

People

  • C. A. Floudas
  • H. Rabitz

Organizations

  • Princeton University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

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

Fields of Study

  • Chemistry

Readers

  • Adaptive Control and Estimation with Uncertainty in Dynamic Systems.
  • Molecular and Cellular Biochemistry
  • Quantum Chemistry