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Issue 32, 2011
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QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach

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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.

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

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Article information


Submitted
01 Apr 2011
Accepted
18 May 2011
First published
15 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 14490-14499
Article type
Paper

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

Y. Akinaga, J. Jung and S. Ten-no, Phys. Chem. Chem. Phys., 2011, 13, 14490
DOI: 10.1039/C1CP21001G

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