Theoretical tools for the conformational study of spin labelled neoglycolipids: Ab initio spin density calculations and development of MM2 parameters

I. Komáromi, Jean M J Tronchet

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

CCSD/6-31G*, UMP2/6-311 ++4G** and UMP2/6-31G* calculations have been carried out on model N-acylaminoxyls. The results have been used to establish the angular dependence of the αβH electron paramagnetic resonance (EPR) hyperfine coupling constants of these free radicals, as well as to assign values to the corresponding MM2 parameters by fitting the molecular conformational hypersurface to the ab initio hypersurface with the help of specially developed computer software. The new parameters have been used for Monte Carlo and molecular dynamics modelling of neoglycolipids.

Original languageEnglish
Pages (from-to)15-27
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume395-396
Issue number1-3
Publication statusPublished - May 26 1997

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Electron Spin Resonance Spectroscopy
Molecular Dynamics Simulation
Free radicals
Free Radicals
Paramagnetic resonance
Molecular dynamics
Software
free radicals
electron paramagnetic resonance
molecular dynamics
computer programs

Keywords

  • Conformational study
  • MM2 parameters
  • Spin density calculations
  • Spin labelled neoglycolipids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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AU - Tronchet, Jean M J

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AB - CCSD/6-31G*, UMP2/6-311 ++4G** and UMP2/6-31G* calculations have been carried out on model N-acylaminoxyls. The results have been used to establish the angular dependence of the αβH electron paramagnetic resonance (EPR) hyperfine coupling constants of these free radicals, as well as to assign values to the corresponding MM2 parameters by fitting the molecular conformational hypersurface to the ab initio hypersurface with the help of specially developed computer software. The new parameters have been used for Monte Carlo and molecular dynamics modelling of neoglycolipids.

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