Molecular modeling annual

, Volume 5, Issue 1, pp 1–7 | Cite as

A Semiempirical QM/MM Implementation and its Application to the Absorption of Organic Molecules in Zeolites

  • Timothy Clark
  • Alexander Alex
  • Bernd Beck
  • Peter Gedeck
  • Harald Lanig
Full Paper

Abstract

An intermolecular hybrid semiempirical MO/molecular mechanics technique is described. The model allows polarisation of the quantum mechanical molecule(s), but not of the molecular mechanics part and is shown to be relatively insensitive to the size of the molecular mechanics environment. It has been validated by comparison of calculated and experimental absorption energies of small organic molecules in various zeolites. This validation gives us confidence that the method is also appropriate for experimentally less well characterised problems, such as solvation or ligand/enzyme complexation.

Keywords AM1 Semiempirical MO Hybrid method QM/MM Zeolites Absorption energies 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Springer-Verlag Heidelberg 1999

Authors and Affiliations

  • Timothy Clark
    • 1
  • Alexander Alex
    • 2
  • Bernd Beck
    • 1
  • Peter Gedeck
    • 1
  • Harald Lanig
    • 1
  1. 1.Computer-Chemie-Centrum des Instituts für Organische Chemie I, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, D-91052 Erlangen, Germany. Tel. +49-9131-852 2948; Fax +49-9131-852 6565. E-mail:   clark@organik.uni-erlangen.deDE
  2. 2.Central Research, Pfizer Limited, Sandwich, Kent CT13 9NJ, United KingdomGB

Personalised recommendations