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Molecular Similarity and Reactivity - Livres de poche

2010, ISBN: 9048145090

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Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similariti… Plus…

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Molecular Similarity and Reactivity: From Quantum Chemical To Phenomenological Approaches (Understanding Chemical Reactivity) (Understanding Chemical Reactivity, 14, Band 14)
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Molecular Similarity and Reactivity: From Quantum Chemical To Phenomenological Approaches (Understanding Chemical Reactivity) (Understanding Chemical Reactivity, 14, Band 14) - Livres de poche

2010

ISBN: 9789048145096

Springer, Taschenbuch, Auflage: Softcover reprint of hardcover 1st ed. 1995, 332 Seiten, Publiziert: 2010-12-08T00:00:01Z, Produktgruppe: Buch, 1.03 kg, Chemie, Naturwissenschaften & Tech… Plus…

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Molecular Similarity and Reactivity - Première édition

2010, ISBN: 9789048145096

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Molecular Similarity and Reactivity - Livres de poche

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Détails sur le livre
Molecular Similarity and Reactivity

Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.

Informations détaillées sur le livre - Molecular Similarity and Reactivity


EAN (ISBN-13): 9789048145096
ISBN (ISBN-10): 9048145090
Livre de poche
Date de parution: 2010
Editeur: Springer Netherlands
332 Pages
Poids: 0,503 kg
Langue: eng/Englisch

Livre dans la base de données depuis 2011-07-05T19:25:25+02:00 (Zurich)
Page de détail modifiée en dernier sur 2023-08-02T18:15:34+02:00 (Zurich)
ISBN/EAN: 9789048145096

ISBN - Autres types d'écriture:
90-481-4509-0, 978-90-481-4509-6
Autres types d'écriture et termes associés:
Titre du livre: similarity


Données de l'éditeur

Auteur: Ramon Carbó-Dorca
Titre: Understanding Chemical Reactivity; Molecular Similarity and Reactivity - From Quantum Chemical to Phenomenological Approaches
Editeur: Springer; Springer Netherland
324 Pages
Date de parution: 2010-12-08
Dordrecht; NL
Imprimé / Fabriqué en
Langue: Anglais
160,49 € (DE)
164,99 € (AT)
177,00 CHF (CH)
POD
VIII, 324 p.

BC; Hardcover, Softcover / Chemie/Physikalische Chemie; Physikalische Chemie; Verstehen; Physical Chemistry; Computational Chemistry; Chemoinformatik; BB

Section A: Quantum Chemical Foundation.- Theoretical Foundation of Quantum Molecular Similarity.- Molecular Similarity and Momentum Space.- Molecular Similarity Measures for Assessing Reactivity.- Electron Density Approximations for the Rapid Evaluation of Quantum Molecular Similarity Measures.- Section B: Computational Methods.- General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities.- Quantitative Measurement of Molecular Similarity Using Shape Descriptors.- PROTEP: A Program for Graph-Theoretical Similarity Searching of the 3-D Structures in the Protein Data Bank.- 3D Molecular Similarity Modelling in Computational Drug Design.- Application of Adaptive Mixture of Local Neural Networks in Chemistry. Prediction and Classification of Resonance and Inductive Effects of Substituents.- Section C: Phenomenological Approaches.- A Proven Performer in the Similarity Stakes.- Graph Theoretical Approach to Structural Changes in Chemistry.- Detection of the Largest Patterns Common to a Set of Molecules, Using 2D Graphs and 3D Skeletons.- A Proposal Toward the Identification of Substructure Electronic Similarity.- Study of the Root Mean Square Deviations of Bond Lengths, Bond Angles and Torsional Angles as a Measure of Molecular Similarities.- Molecular Similarity and LFER.- Evaluation of Molecular Similarity Using Topological Fragment Spectra.

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9780792333098 Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches (Understanding Chemical Reactivity, 14, Band 14) (Ramon Carbo-Dorca (Editor))


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