Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc01745c
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DOI: 10.1039/c9sc01745c
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). read more here.
Keywords: large scale; scale hybrid; hybrid dynamics; complex systems ... See more keywords