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This finding, corroborated by 98 X-ray structures of α-, β- and γ-CDs, is in contrast to conclusions reached by MM2 and AM-BER molecular mechanics calculations, which generated asymmetric and highly distorted CD conformations as global minimum-energy structures. Thus, the contributions originating from hydrogen bond interactions have obviously been over-estimated.
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Mathematical definition of the cavity dimensions and volumes: cross section cuts of the cyclodextrin contact surface with planes parallel to the mean plane of the macrocycle (x/y-plane) were calculated in steps of Δz = 0.05 Å. The topmost and bottommost contours, exhibiting separate inner and outer closed cyclic contours, were taken as cavity-limiting upper and lower boundaries.
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33749104126
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According to Webster's Dictionary, "in music, a final passage, which brings a composition to a definite, formal close".
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