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The average structure determined by Molecular Dynamics calculation using the CHARMm Force Field gave approximately the same complex geometry as a minimalization (ABNR; CHARMm Force Field), i.e., the guest molecule shifted towards the oxygen carbonyl atom.
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9844257558
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To be published
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2 group. This is additional proof for the fact that the thiocarbonyl groups are not involved in hydrogen bonding. Gieling, G.; Scheeren, H.; Nolte, R. J. M. To be published.
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Gieling, G.1
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9844229052
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It should be noted that the same features which are responsible for a difference in association constants may also alter the aromatic ring current. Hence the calculations are only approximate.
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0041703407
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