Computational Approaches in Supramolecular Chemistry
By: edited by Georges Wipff
Series: NATO ASI Series, Series C: Mathematical and Physical Sciences -- 426; NATO ASI Series, Series C: Mathematical and Physical Sciences -- 426
Publisher: Springer Netherlands
Published: 1994
Place of publication: Dordrecht
Language: eng
Format: [electronic resource] /
Number of pages: 531
ISBN-13: 9789401044608; 9789401110587
Subjects: Physical organic chemistry; Chemistry; Computer graphics
Description: 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.
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