Ebook: Fundamental Principles of Molecular Modeling

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.

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Content:
Front Matter....Pages i-ix
Fundamentals of Molecular Modelling....Pages 1-9
Molecular Shape....Pages 11-39
New Tests of Models in Chemical Binding — Extra-Mechanical Effects and Molecular Properties....Pages 41-53
Can Quantum Mechanics Account for Chemical Structures?....Pages 55-97
Environmental Factors in Molecular Modelling....Pages 99-103
Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modelling, Crystal Engineering and Structural Chemistry....Pages 105-118
Hydrogen Bonding Models: Their Relevance to Molecular Modeling....Pages 119-141
Molecular Electrostatic Properties from X-Ray Diffraction Data....Pages 143-166
Modeling of Structural and Spectroscopic Properties of Transition Metal Compounds....Pages 167-187
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....Pages 189-197
Packing Molecules and Ions into Crystals....Pages 199-207
On the Isostructurality of Supramolecules: Packing Similarities Governed by Molecular Complementarity....Pages 209-221
The Phenomenon of Conglomerate Crystallization. Part 44. Counterion Control of Crystallization Pathway Selection. Part VI. The Crystallization Behavior of [Co(abap)(NO2)2]Cl (I), [Co(abap)(NO2)2]ClO4 (II), [Co(abap)(NO2)2]PF6·H2O (III) and [Co(abap)(NO2)2]I·H2O (IV)....Pages 223-244
Back Matter....Pages 245-249

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Content:
Front Matter....Pages i-ix
Fundamentals of Molecular Modelling....Pages 1-9
Molecular Shape....Pages 11-39
New Tests of Models in Chemical Binding — Extra-Mechanical Effects and Molecular Properties....Pages 41-53
Can Quantum Mechanics Account for Chemical Structures?....Pages 55-97
Environmental Factors in Molecular Modelling....Pages 99-103
Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modelling, Crystal Engineering and Structural Chemistry....Pages 105-118
Hydrogen Bonding Models: Their Relevance to Molecular Modeling....Pages 119-141
Molecular Electrostatic Properties from X-Ray Diffraction Data....Pages 143-166
Modeling of Structural and Spectroscopic Properties of Transition Metal Compounds....Pages 167-187
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....Pages 189-197
Packing Molecules and Ions into Crystals....Pages 199-207
On the Isostructurality of Supramolecules: Packing Similarities Governed by Molecular Complementarity....Pages 209-221
The Phenomenon of Conglomerate Crystallization. Part 44. Counterion Control of Crystallization Pathway Selection. Part VI. The Crystallization Behavior of [Co(abap)(NO2)2]Cl (I), [Co(abap)(NO2)2]ClO4 (II), [Co(abap)(NO2)2]PF6·H2O (III) and [Co(abap)(NO2)2]I·H2O (IV)....Pages 223-244
Back Matter....Pages 245-249
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