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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… Click to show full 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).
Keywords:
large scale;
scale hybrid;
hybrid dynamics;
complex systems;
dynamics complex;
towards large
Journal Title: Chemical Science
Year Published: 2019
Link to full text (if available)
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Journal Title: Chemical Science
Year Published: 2019
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!