Using NMR Spectroscopy to Investigate the Solution Behavior of Nerve Agents and Their Binding to Acetylcholinesterase

Abstract

The general theory for investigating the conformational dynamics of nerve agents in solution by measuring transient protonproton nuclear Overhauser effect (NOE) build-up curves and the use of molecular dynamics simulations for their interpretation are explained. The phenemonon of nuclear magnetic relaxation is also described in some detail as well as how relaxation measurements can be interpreted with mathematical models of molecular motion and statistical distributions of correlation times to derive molecular dynamics information. Finally, examples of transient NOE measurements and their interpretation to determine an ensemble average conformation for VX in aqueous solution are summarized.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2016
Accession Number
AD1001334

Entities

People

  • Terry J. Henderson

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Acetylcholinesterases
  • Aqueous Solutions
  • Computational Science
  • Computer Simulations
  • Magnetic Dipoles
  • Magnetic Fields
  • Magnetic Moments
  • Mathematical Models
  • Measurement
  • Models
  • Molecular Dynamics
  • Nerve Agents
  • Nuclear Magnetic Moments
  • Quantum Properties
  • Radio Frequency
  • Radio Frequency Pulses
  • Simulations

Fields of Study

  • Chemistry
  • Physics

Readers

  • Computational Modeling and Simulation
  • Neurotoxicology
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.