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

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

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

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2018 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-018-2264-6
Publisher site
See Article on Publisher Site

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.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: May 31, 2018

References

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