ChemInform Abstract: Structure and Binding for Rebek′s Diacid (I) in Chloroform. A Demure Host for Pyrazine.

William L. Jorgensen; Stéphane Boudon; Tracey Nguyen

doi:10.1002/chin.198918057

ChemInform Abstract: Structure and Binding for Rebek′s Diacid (I) in Chloroform. A Demure Host for Pyrazine.

ChemInform 20(18)

Article 1989 English

Abstract

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Monte Carlo statistical mechanics simulations are carried out to compute the structures and relative free energy of binding for complexes (I)·(II) and (I)·(III) in CHCl 3 (250 or 380 molecules in a periodic box).

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