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QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: a GIAO approach
Yoshinobu Akinaga1, Jaewoon Jung, Seiichiro Ten-no
1Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan.
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.
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