We present an investigation on the role of polarization effects within hybrid QM/MM approaches in determining the nuclear magnetic shieldings of molecular systems either in solution or embedded in a protein matrix. An induced dipole formulation is used to account for the mutual polarization between the quantum and the classical subsystems. The two applications presented show that the inclusion of a polarizable embedding can indeed lead to an improvement in the description of the environment effects on the magnetic property especially when hydrogen bonding effects are possible between the nucleus of interest and some of the closest atoms of the environment.

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes

Cupellini, Lorenzo;Lipparini, Filippo;Mennucci, Benedetta
2018-01-01

Abstract

We present an investigation on the role of polarization effects within hybrid QM/MM approaches in determining the nuclear magnetic shieldings of molecular systems either in solution or embedded in a protein matrix. An induced dipole formulation is used to account for the mutual polarization between the quantum and the classical subsystems. The two applications presented show that the inclusion of a polarizable embedding can indeed lead to an improvement in the description of the environment effects on the magnetic property especially when hydrogen bonding effects are possible between the nucleus of interest and some of the closest atoms of the environment.
2018
Caprasecca, Stefano; Cupellini, Lorenzo; Jurinovich, Sandro; Loco, Daniele; Lipparini, Filippo; Mennucci, Benedetta
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/924187
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