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Dynamic Views of Macrocyclic Receptors: Molecular Dynamics Simulations and Normal Modes Analysis

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Transport Through Membranes: Carriers, Channels and Pumps

Part of the book series: The Jerusalem Symposia on Quantum Chemistry and Biochemistry ((JSQC,volume 21))

Abstract

Two theoretical approaches, using an empirical representation of the energy have been used to provide dynamic views of macrocyclic receptors: analysis of normal modes of vibration and molecular dynamics simulations. Molecules under study are prototypes of synthetic ionophores: 18-crown-6 (18–6), the bicyclic (222) and tricyclic (SC24) cryptands. They are considered in the free state in various conformations, as well as in their alkali complexes. The NH4 + cryptates of 222 and of SC24 are also compared. Other bicyclic cryptands (111, 211, 221), and cryptates of SC24 (SC24,4H+/Cl- and Br-, SC24,2H+/H2O) are included for purpose of comparison.

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Author information

Authors and Affiliations

  1. Institut de Chimie, 4 rue Blaise Pascal, 67000, Strasbourg, France

    G. Wipff & J. M. Wurtz

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  1. G. Wipff
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  2. J. M. Wurtz
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Editors and Affiliations

  1. Institut de Biologie Physico-Chimique (Fondation Edmond de Rothschild), Paris, France

    Alberte Pullman  & Bernard Pullman  & 

  2. Department of Chemistry, University of Tel-Aviv, Israel

    Joshua Jortner

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© 1988 Kluwer Academic Publishers

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Wipff, G., Wurtz, J.M. (1988). Dynamic Views of Macrocyclic Receptors: Molecular Dynamics Simulations and Normal Modes Analysis. In: Pullman, A., Jortner, J., Pullman, B. (eds) Transport Through Membranes: Carriers, Channels and Pumps. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 21. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3075-9_1

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  • DOI: https://doi.org/10.1007/978-94-009-3075-9_1

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-7882-5

  • Online ISBN: 978-94-009-3075-9

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