Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Keyword(s):
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).
1985 ◽
Vol 89
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pp. 5767-5769
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2021 ◽
Vol 17
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pp. 2034-2053
1994 ◽
Vol 116
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pp. 4461-4462
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Keyword(s):
1998 ◽
Vol 102
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pp. 4658-4667
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1984 ◽
pp. 43-57
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