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Nature of force field operating in molecular recognition by cyclodextrins. Contribution of nonpolar and polar interactions

✍ Scribed by Iwao Tabushi; Tadashi Mizutani

Publisher: Elsevier Science
Year: 1987
Tongue: French
Weight: 701 KB
Volume: 43
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(01)90261-3

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✦ Synopsis

Significance of polar interaction (AHpole) and nonpolar interaction (AHdisp.) operating in guest.cyclodextrin complexes in water is investigated.

Force field calculation of a-cyclodextrin.p-nitrophenol complex gives AHdisp' -13.7 kcal/mol and AH ol P of -0.2 kcal/mol. Minor contribution of AHp between cyc odextrin and even an ionic guest is confirmed by the observed AH' (-4.6 kcal/mol) for Trp-ionic cyclodextrin 1 complexation.

AHpol between a cyclodextrin bearing cations and anions on C6 carbons and Trp is calculated to be in a range from -2.0 to -5.9 kcal/mol, depending on the local dielectric constant. Processing Center were aided by a digital computer FACOM M-382 at the Data of Kyoto University.

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