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Computational Approaches in Supramolecular Chemistry : Proceedings of the NATO Advanced Research Workshop, Bischenberg, September 1-5, 1993 : NATO Science Series C - Georges Wipff

Computational Approaches in Supramolecular Chemistry : Proceedings of the NATO Advanced Research Workshop, Bischenberg, September 1-5, 1993

NATO Science Series C

By: Georges Wipff (Editor)

Hardcover

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This book provides a broad presentation of computer and molecular modeling approaches in supramolecular chemistry. Since it has evolved from a NATO meeting which brought together half 'computer scientists' and half 'experimentalists', experimental results are also presented. Computations mostly involve molecular mechanics, molecular dynamics, Monte Carlo, free energy simulations, and computer graphics. Applications extend from synthetic or biological receptor-substrate or host-guest complexes to molecular assemblies, such as layers, membranes, channels, and mesomorphic phases. Gas phase clusters, crystals and liquids, adsorption in chromatography, and drug design are also presented. The book is aimed at the many scientists interested in the atomic level understanding and modeling of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization in chemistry, physics, and biology, involving noncovalent binding interactions.

Preface
Water structure from computational chemistryp. 1
Ionic hydrogen bond assemblies in clusters: resources and opportunities for modelingp. 31
Non-covalent interactions in organic crystals, and the calibration of empirical force fieldsp. 51
Hydrogen-bond descriptors for solute moleculesp. 63
Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunitp. 79
Intra- and intermolecular hydrogen bonding control of supramolecular structurep. 101
New supramolecular architecture based on hydrogen bondingp. 109
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 methodsp. 117
Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitorsp. 137
Receptor-ligand interactions in pharmacology and drug designp. 151
Modeling interactions with benzene : aryl-aryl, cation-[pi], and chaotrope-[pi]p. 161
The nature of molecular recognition: examples from host / guest chemistryp. 175
Computational aspects in supramolecular chemistry : chiral discrimination in chromatographyp. 183
Determination of conformationally dependent point charges for potential of mean force simulationsp. 199
Structural and dynamic features of molecular clips derived from diphenylglycolurilp. 205
Solvation and complexation : from cation complexation to excited-state stabilisationp. 221
Metallocycles and -cleftsp. 237
Experimental approaches to interaction energies and structures in supramolecular complexesp. 265
Complexation of ions and neutral molecules by functionalized calixarenesp. 277
Experimental and computational studies of cation-[pi] interactions in natural and synthetic receptors. Benzene as a pseudoanionp. 301
Architecture of new concave host moleculesp. 311
MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous / non-aqueous solventsp. 319
The role of energy calculations in the design, synthesis and study of biologically active Iron(III) carriersp. 349
A simple approach to modelling supramolecular complexes and mechanically-interlocked moleculesp. 377
Molecular motions in catenands and catenates studied by [superscript 13]C NMR relaxation timesp. 391
Simulation of self-assembled monolayers: Microscopic structure of amino alkylthiolsp. 399
Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleationp. 411
Molecular dynamics study of a sequence specific protein-DNA interactionp. 419
Molecular dynamics simulation of a DNA binding protein free and in complex with DNAp. 441
Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like diffusionp. 457
Molecular recognition: an example from ligand binding to proteinsp. 477
HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand bindingp. 495
Free energy and binding selectivityp. 515
Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayerp. 519
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9780792327677
ISBN-10: 0792327675
Series: NATO Science Series C
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 531
Publisher: Springer
Country of Publication: NL
Dimensions (cm): 23.5 x 15.5  x 3.0
Weight (kg): 0.98