Amann / Boeyens / Gans Fundamental Principles of Molecular Modeling

Erscheinungsjahr 2013
ISBN: 978-1-4899-0212-2
Verlag: Springer US
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 249 Seiten, eBook

Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.

Zielgruppe

Research

Autoren/Hrsg.

Amann, Anton

Boeyens, Jan C.A.

Gans, W.

Inhaltsverzeichnis

Fundamentals of Molecular Modelling.- Molecular Shape.- New Tests of Models in Chemical Binding — Extra-Mechanical Effects and Molecular Properties.- Can Quantum Mechanics Account for Chemical Structures?.- Environmental Factors in Molecular Modelling.- Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modelling, Crystal Engineering and Structural Chemistry.- Hydrogen Bonding Models: Their Relevance to Molecular Modeling.- Molecular Electrostatic Properties from X-Ray Diffraction Data.- Modeling of Structural and Spectroscopic Properties of Transition Metal Compounds.- Conformational Analysis of Long Chain Seco-Acids Used in Woodward’s Total Synthesis of Erythromycin A — Conformational Space Search as the Basis of Molecular Modeling.- Packing Molecules and Ions into Crystals.- On the Isostructurality of Supramolecules: Packing Similarities Governed by Molecular Complementarity.- The Phenomenon of Conglomerate Crystallization. Part 44. Counterion Control of Crystallization Pathway Selection.- Contributors.