QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: a GIAO approach

Phys Chem Chem Phys. 2011 Aug 28;13(32):14490-9. doi: 10.1039/c1cp21001g. Epub 2011 Jul 15.

Abstract

A method to compute magnetic shielding tensors with generalized hybrid-orbital (GHO) QM/MM scheme is developed at the levels of Hartree-Fock and second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals. A feature of the GHO method is utilized to ensure gauge-origin independency of GHO shielding tensors in a simple way. The benchmark calculations indicate that the GHO method reproduced full-QM shielding constants nearly quantitatively for atoms not directly coupled to the GHO linking atoms. As an application to a realistic protein, carbon chemical shifts are calculated for the retinal chromophore in visual rhodopsin.

MeSH terms

  • Dipeptides / chemistry*
  • Magnetics*
  • Models, Molecular
  • Protein Conformation
  • Quantum Theory*
  • Rhodopsin / chemistry*

Substances

  • Dipeptides
  • Rhodopsin