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Titlebook: Computational Approaches in Supramolecular Chemistry; Georges Wipff Book 1994 Springer Science+Business Media Dordrecht 1994 Dynamics.Mont

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书目名称Computational Approaches in Supramolecular Chemistry
编辑Georges Wipff
视频videohttp://file.papertrans.cn/233/232104/232104.mp4
丛书名称Nato Science Series C:
图书封面Titlebook: Computational Approaches in Supramolecular Chemistry;  Georges Wipff Book 1994 Springer Science+Business Media Dordrecht 1994 Dynamics.Mont
描述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 we
出版日期Book 1994
关键词Dynamics; Monte Carlo; computer graphics; modeling; simulation; supramolecular chemistry
版次1
doihttps://doi.org/10.1007/978-94-011-1058-7
isbn_softcover978-94-010-4460-8
isbn_ebook978-94-011-1058-7Series ISSN 1389-2185
issn_series 1389-2185
copyrightSpringer Science+Business Media Dordrecht 1994
The information of publication is updating

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Ionic Hydrogen Bond Assemblies in Clusters: Resources and Opportunities for Modeling,o large clusters and polydentate systems. The data may be used to estimate IHB interactions between ionic and neutral functional groups in biopolymers. Cluster data also allows the quantitative analysis IHB and hydrophobic contributions to the solvation of protonated amines and oxygen bases. Applica
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Studies Toward Computer Liquid Phase Simulations of the Solvent-Dependency of Apolar Association Strom apolar to dipolar aprotic, to polar proüc solvents, and to water, the association strength of the complex (.) increases steadily. Calorimetric investigations of thermodynamic properties showed that, in all the solvents studied, the formation of . is enthalpically driven. For a better understandi
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Rational Approaches Towards Protease Inhibition: Predicting the Binding of Thrombin Inhibitors, of these methods are fairly general and can be readily applied on supramolecular systems. Essential for nearly every method is the availability of an interaction function that is used to rank suggested candidates. Here we report a preliminary evaluation of two methods that allow the prediction of t
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Computational Aspects in Supramolecular Chemistry: Chiral Discrimination in Chromatography,hes are used to discern where and how chiral discrimination takes place on increasingly more complex chiral stationary phases (CSPs) beginning with simple brush-like CSPs, and continuing to macrocyclic cyclodextrins and chiral polymers like cellulose triacetate. In all cases computational chemistry
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