Computational approaches in supramolecular chemistry / edited by Georges Wipff

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Subjects: Macromolecules--Structure--Data processing--Congresses
Formats: Print
Material Type: Books
Language: English
Audience: Unspecified
Published: Dordrecht ; Boston : Kluwer Academic, c1994
Series: NATO ASI series. Series C, Mathematical and physical sciences vol. 426
NATO ASI series. Series C, Mathematical and physical sciences no. 426
LC Classification: Q, QD
Physical Description: xv, 531 p. : ill. ; 25 cm
Table of Contents: Preface / G. Wipff
1. Water structure from computational chemistry / G. Corongiu, E. Clementi 1
2. Ionic hydrogen bond assemblies in clusters: resources and opportunities for modeling / M. Meot-ner (Mautner) 31
3. Non-covalent interactions in organic crystals, and the calibration of empirical force fields / A. Gavezzotti, G. Filippini 51
4. Hydrogen-bond descriptors for solute molecules / M. H. Abraham 63
5. Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunit / J. de Mendoza, F. Gago 79
6. Intra- and intermolecular hydrogen bonding control of supramolecular structure / A. D. Hamilton, Y. Hamuro, J. Yang, S. J. Geib, E. Fan 101
7. New supramolecular architecture based on hydrogen bonding / S. C. Zimmerman, T. J. Murray 109
8. 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 / T. Mordasini Denti, W. van Gunsteren, F. Diederich 117
9. Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitors / P. D. J. Grootenhuis, S. P. van Helden 137
10. Receptor-ligand interactions in pharmacology and drug design / M. F. Hibert, S. Trumpp-Kallmeyer, J. Hoflack 151
11. Modeling interactions with benzene : aryl-aryl, cation-[pi], and chaotrope-[pi] / W. L. Jorgensen, D. L. Severance, E. M. Duffy 161
12. The nature of molecular recognition: examples from host / guest chemistry / P. A. Kollman 175
13. Computational aspects in supramolecular chemistry : chiral discrimination in chromatography / K. B. Lipkowitz, A. G. Anderson 183
14. Determination of conformationally dependent point charges for potential of mean force simulations / T. J. Marrone, D. S. Hartsough, K. M. Merz, Jr. 199
15. Structural and dynamic features of molecular clips derived from diphenylglycoluril / J. N. H. Reek, R. P. Sijbesma, R. J. M. Nolte 205
16. Solvation and complexation : from cation complexation to excited-state stabilisation / D. Parker 221
17. Metallocycles and -clefts / F. C. J. M. van Veggel, W. P. van Hoorn, D. N. Reinhoudt 237
18. Experimental approaches to interaction energies and structures in supramolecular complexes / H.-J. Schneider, V. Rudiger, M. Wang 265
19. Complexation of ions and neutral molecules by functionalized calixarenes / R. Ungaro, A. Arduini, A. Casnati, O. Ori, A. Pochini, F. Ugozzoli 277
20. Experimental and computational studies of cation-[pi] interactions in natural and synthetic receptors. Benzene as a pseudoanion / D. A. Dougherty, P. C. Kearney, L. S. Mizoue, R. A. Kumpf, J. E. Forman, A. McCurdy 301
21. Architecture of new concave host molecules / F. Vogtle, C. Seel, R. Berscheid, J. Gross, P.-M. Windscheif 311
22. MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous / non-aqueous solvents / G. Wipff, L. Troxler 319
23. The role of energy calculations in the design, synthesis and study of biologically active Iron(III) carriers / S. Lifson, C. E. Felder, J. Libman, A. Shanzer 349
24. A simple approach to modelling supramolecular complexes and mechanically-interlocked molecules / H. G. Ricketts, J. F. Stoddart, M. M. Hann 377
25. Molecular motions in catenands and catenates studied by [superscript 13]C NMR relaxation times / J.-P. Kintzinger, H. Bourgeois, A. Edel, R. Graff, J.-C. Chambron, C. O. Dietrich-Buchecker, J.-P. Sauvage 391
26. Simulation of self-assembled monolayers: Microscopic structure of amino alkylthiols / U. Rothlisberger, M. L. Klein, M. Sprik 399
27. Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleation / R. Popovitz-Biro, J. Majewski, J. L. Wang, K. Kjaer, J. Als-Nielsen, M. Lahav, L. Leiserowitz 411
28. Molecular dynamics study of a sequence specific protein-DNA interaction / T. Bishop, K. Schulten 419
29. Molecular dynamics simulation of a DNA binding protein free and in complex with DNA / M. Eriksson, T. Hard, L. Nilsson 441
30. Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like diffusion / J. C. Smith, D. Durand, M. Field, S. Furois-Corbin, G. R. Kneller, M. Nina, B. Roux 457
31. Molecular recognition: an example from ligand binding to proteins / M. Karplus, F. T. K. Lau 477
32. HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand binding / T. P. Straatsma 495
33. Free energy and binding selectivity / J. A. McCammon 515
34. Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayer / T. B. Woolf, J. Desharnais, B. Roux 519
Additional Authors: Wipff, Georges
North Atlantic Treaty Organization. Scientific Affairs Division
NATO Advanced Research Workshop on Computational Approaches in Supramolecular Chemistry (1993 : Bischenberg, France)
Notes: LCCN: 94006391 //r94
ISBN: 0792327675 (acid-free paper)
Includes bibliographical references
"Published in cooperation with NATO Scientific Affairs Division."
"Proceedings of the NATO Advanced Research Workshop on Computational Approaches in Supramolecular Chemistry 'The Bischenberg' (near Strasbourg), France September 1-5, 1993"--T.p. verso
OCLC Number: 29913285
ISBN/ISSN: 0792327675