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note
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The data extracted from the SA simulations were preferred over those obtained from usual MD methods performed at room temperature, after comparative studies were made.
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27744522297
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note
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Typical charges calculated with the Qeq method for an extended conformer of an amine- and amide-terminated dendrimer of the first generation are available as Supporting Information.
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27744468463
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note
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Figures describing the morphology/stability/hydrogen bond relationship for the G1 and G2 conformers of the amine- and amide-terminated dendrimers are available as Supporting Information.
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24
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0031698504
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27744489205
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note
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The optimized NMA dimer was used as a standard for rating the stability of amide-amide hydrogen bonds, since the hydrogen bond takes place between amide moieties in the absence of any unfavorable orientation effect.
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