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Computational Approaches in Supramolecular Chemistry

  • Book
  • © 1994

Overview

Editors:
  1. Georges Wipff

    1. Laboratory of Molecular Modeling and Simulations, URA-CNRS, University Louis Pasteur, Strasbourg, France

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Part of the book series: Nato Science Series C: (ASIC, volume 426)

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Table of contents (34 chapters)

  1. Front Matter

    Pages i-xv
    Download chapter PDF

  2. Water Structure from Computational Chemistry

    • G. Corongiu, E. Clementi
    Pages 1-29

  3. Ionic Hydrogen Bond Assemblies in Clusters: Resources and Opportunities for Modeling

    • Michael Meot-Ner
    Pages 31-49

  4. Non-Covalent Interactions in Organic Crystals, and the Calibration of Empirical Force Fields

    • A. Gavezzotti, G. Filippini
    Pages 51-62

  5. Hydrogen-Bond Descriptors for Solute Molecules

    • Michael H. Abraham
    Pages 63-78

  6. Molecular Recognition of Dinucleotides and Amino Acids by Artificial Receptors Containing a Bicyclic Guanidinium Subunit

    • J. De Mendoza, F. Gago
    Pages 79-99

  7. Intra- and Intermolecular Hydrogen Bonding Control of Supramolecular Structure

    • Andrew D. Hamilton, Yoshitomo Hamuro, Ji Yang, Steven J. Geib, Erkang Fan
    Pages 101-108

  8. New Supramolecular Architecture Based on Hydrogen Bonding

    • Steven G. Zimmerman, Thomas J. Murray
    Pages 109-115

  9. Studies Toward Computer Liquid Phase Simulations of the Solvent-Dependency of Apolar Association Strength: Conformational Analysis of a Cyclophane-Pyrene Complex by Pseudo Monte Carlo and Molecular Dynamics Methods

    • Tiziana Mordasini Denti, Wilfred van Gunsteren, François Diederich
    Pages 117-136

  10. Rational Approaches Towards Protease Inhibition: Predicting the Binding of Thrombin Inhibitors

    • Peter D. J. Grootenhuis, Steven P. van Helden
    Pages 137-149

  11. Receptor-Ligand Interactions in Pharmacology and Drug Design

    • M. F. Hibert, S. Trumpp-Kallmeyer, J. Hoflack
    Pages 151-159

  12. Modeling Interactions with Benzene: Aryl-Aryl, Cation-Ï€, and Chaotrope-Ï€

    • William L. Jorgensen, Daniel L. Severance, Erin M. Duffy
    Pages 161-173

  13. The Nature of Molecular Recognition: Examples from Host/Guest Chemistry

    • P. A. Kollman
    Pages 175-181

  14. Computational Aspects in Supramolecular Chemistry: Chiral Discrimination in Chromatography

    • K. B. Lipkowitz, A. G. Anderson
    Pages 183-198

  15. Determination of Conformationally Dependent Point Charges for Potential of Mean Force Simulations

    • T. J. Marrone, D. S. Hartsough, K. M. Merz Jr.
    Pages 199-204

  16. Structural and Dynamic Features of Molecular Clips Derived from Diphenylglycoluril

    • J. N. H. Reek, R. P. Sijbesma, R. J. M. Nolte
    Pages 205-219

  17. Solvation and Complexation: From Cation Complexation to Excited-State Stabilisation

    • D. Parker
    Pages 221-235

  18. Metallocycles and -Clefts

    • Frank C. J. M. van Veggel, Willem Paul van Hoorn, David N. Reinhoudt
    Pages 237-264

  19. Experimental Approaches to Interaction Energies and Structures in Supramolecular Complexes

    • H.-J. Schneider, V. Rüdiger, M. Wang
    Pages 265-276

  20. Complexation of Ions and Neutral Molecules by Functionalized Calixarenes

    • R. Ungaro, A. Arduini, A. Casnati, O. Ori, A. Pochini, F. Ugozzoli
    Pages 277-300
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Keywords

About this book

Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.

Editors and Affiliations

  • Laboratory of Molecular Modeling and Simulations, URA-CNRS, University Louis Pasteur, Strasbourg, France

    Georges Wipff

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