Published in
Royal Society of Chemistry, Chemical Science, 30(10), p. 7200-7211, 2019
DOI: 10.1039/c9sc01745c
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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Journal article published in 2019 by
Daniele Loco 
,
Louis Lagardère,
Gérardo A. Cisneros ,
Giovanni Scalmani,
Michael Frisch,
Filippo Lipparini ,
Benedetta Mennucci ,
Jean-Philip Piquemal
,
Louis Lagardère,
Gérardo A. Cisneros ,
Giovanni Scalmani,
Michael Frisch,
Filippo Lipparini ,
Benedetta Mennucci ,
Jean-Philip Piquemal
This paper is made freely available by the publisher.
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Abstract
Hybrid DFT(Gaussian)/AMOEBA(Tinker/Tinker-HP) polarizable molecular dynamics including the QM/MM mutual polarization on large complex systems. Example of the thiazole orange dye buried in a DNA double helix, embedded in a sphere of water (16 500 atoms).