Aspects of molecular behaviour, central to the understanding of chemical and life sciences, feature in this collection of structurally biased papers, ranging from a study of transition-metal complexes, through proteins and their interactions, polymorphism, quasicrystals, to life in extreme environments
Highlights the need to identify common criteria for understanding the molecular basis of life
Aspects of molecular behaviour, central to the understanding of chemical and life sciences, feature in this collection of structurally biased papers, ranging from a study of transition-metal complexes, through proteins and their interactions, polymorphism, quasicrystals, to life in extreme environments
Highlights the need to identify common criteria for understanding the molecular basis of life
Includes supplementary material: sn.pub/extras
The Indaba 5 meeting, held in South Africa during August 2006, examined the progress being made to achieve first-principle understanding of molecular science and confirmed the need to better understand the mysteries and magic of molecules. This book explores the common ground to guide chemists, biologists, crystallographers, spectroscopists and theorists towards painting a holistic picture of scientific endeavor.
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Molecules have for a long time been of central importance in chemistry as the basis on which all new products and materials have been designed, developed and interpreted. Since the discovery and characterization of active biomolecules, biology has also been transformed into a molecular science. With the new developments of molecular devices, single-molecule spectroscopy, time-resolved x-ray diffraction and the study of mass-selected clusters in molecular beams, materials science and electronics may move in the same direction.
The understanding of molecules and the dynamics of their transition between isolated and assembled states rests on three pillars: structure, activity and function. Enormous progress has been made in the experimental study of molecules by diffraction and spectroscopic analysis, directed at all three of the basic aspects. In the process molecular scientists have developed efficient working models in terms of which to design and interpret their experiments. A vital feature of such models is an understanding of intra- and intermolecular cohesion and assembly, or chemical bonding. One challenging aspect is that the working models of chemistry are notoriously difficult to reduce to the fundamental theories of the physical sciences.
The Indaba 5 meeting, held in South Africa during August 2006, was aimed at the progress that is being made to achieve first-principle understanding of molecular science: structure and dynamics (that includes bonding), activity and function. An interdisciplinary international team of experts came together to document and to probe various aspects of these fundamental questions and their startling conclusions confirm the need for a fresh look at the physical sciences with a view to better understand the mysteries and magic of molecules.
This book explores the common ground to guide chemists, biologists, crystallographers, spectroscopists and theorists into a deeper recognition of their individual relevance towards painting a holistic picture of scientific endeavour. This effort to stimulate interest in multidisciplinary research is rare, if not unique.
PREFACE I. METHODSRAMAN SPECTROSCOPY: THE BIOMOLECULAR DETECTION OF LIFE IN EXTREME ENVIRONMENTS Howell G.M. Edwards and Michael D. Hargreaves SINGLE-CRYSTAL X-RAY DIFFRACTION STUDIES OF PHOTO-INDUCED MOLECULAR SPECIES Jacqueline M. Cole MOLECULAR CONFORMATION AND CRYSTAL LATTICE ENERGY FACTORS IN CONFORMATIONAL POLYMORPHSAshwini Nangia HOW GUESTS SETTLE AND PLAN THEIR ESCAPE ROUTE IN A CRYSTAL --STRUCTURAL METRICS OF SOLVATION AND DESOLVATION FOR INORGANIC DIOLSAlessia Bacchi STRUCTURAL DETERMINATION OF UNSTABLE SPECIES Yuji Ohashi II. MYSTERIES IS POLYMORPHISM CAUSED BY MOLECULAR CONFORMATIONAL CHANGES? Ivan Bernal CRYSTALLINE AMINO ACIDS – A LINK BETWEEN CHEMISTRY, MATERIALS SCIENCE AND BIOLOGYElena Boldyreva UNRAVELLING THE CHEMICAL BASIS OF THE BATHOCHROMIC SHIFT OF THE LOBSTER CARAPACE CAROTENOPROTEIN CRUSTACYANINJohn R. Helliwell and Madeleine Helliwell TINY STRUCTURAL FEATURES AND THEIR GIANT CONSEQUENCES FOR PROPERTIES OF SOLIDS Andrzej Katrusiak POLYMORPHISM IN LONG-CHAIN N-ALKYLAMMONIUM HALIDESGert Kruger, Dave Billing and Melanie Rademeyer III. MAGIC MYSTERIOUS CRYSTALLOGRAPHY: FROM SNOW AKE TO VIRUSAloysio Janner CLUSTERS IN F-PHASE ICOSAHEDRAL QUASICRYSTALSZorka Papadopolos, Oliver Groening and Roland Widmer PROTEIN-PROTEIN INTERACTIONS IN THE CYANOBACTERIAL KaiABC CIRCADIAN CLOCK Martin Egli, Rekha Pattanayek, Sabuj Pattanayek PROTEIN-PROTEIN DOCKING USING THREE-DIMENSIONAL REDUCED REPRESENTATIONS AND BASED ON A GENETIC ALGORITHM A. Becue, N. Meurice, L. Leherte, and D.P. VercauterenTROPOLONE AS NEUTRAL COMPOUND AND LIGAND IN PALLADIUM COMPLEXESG. Steyl and A. RoodtIV. MODELS THEORETICALAND EXPERIMENTAL MODELS OF MOLECULES ILLUSTRATED WITH2 2 QUANTUM-CHEMICAL CALCULATIONS OF ELECTRONIC STRUCTURE OF H CN ISOMERSJ. F. Ogilvie and Feng Wang RECURRENT COMPLEX MODULES INSTEAD OF MOLECULES IN NON-MOLECULAR COMPOUNDS - DESCRIBING AND MODELLING MODULAR INORGANIC STRUCTURESGiovanni Ferraris and Marcella CadoniMODELS FOR ISOMERIC BISPIDINE COMPLEXES – ACCURATE PREDICTION VERSUS THOROUGH UNDERSTANDINGPeter Comba and Marion KerscherTHE LIGAND-FIELD PARADIGM: INSIGHT INTO ELECTRONIC PROPERTIES OF TRANSITION-METAL COMPLEXES BASED ON CALCULATIONS OF ELECTRONIC STRUCTURE M. Atanasov, P Comba , C A Daul and F NeeseTHE HOLISTIC MOLECULE J C A Boeyens
Molecular behaviour, which is no less than magical, holds the key to the understanding, not only of chemistry, but of all biology and of life itself. It is a mystery why molecular behaviour should remain poorly understood and why the authoritative theories of physics have produced no more than superficial models to elucidate this vital issue.
An interdisciplinary international team of experts came together to document and to probe various aspects of these fundamental questions and their startling conclusions confirm the need for a fresh look at the physical sciences with a view to better understand the mysteries and magic of molecules. This book explores the common ground to guide chemists, biologists, crystallographers, spectroscopists and theorists into a deeper recognition of their individual relevance towards painting a holistic picture of scientific endeavour. This effort to stimulate interest in multidisciplinary research is rare, if not unique.
From the reviews:"A book that will probably appeal more to chemists ... is the result of an International Union of Crystallography Indaba workshop held in South Africa in August 2008. ... The book is nicely divided into four sections, Methods, Mysteries, Magic, and Models, each with five chapters. ... starts with a detailed, nicely illustrated, Raman spectroscopy study of life in extreme environments.” (Gary L. Long and Fernande Grandjean, Belgian Physical Society Magazine, Issue 1, 2010)
Raman Spectroscopy.- X-Ray Diffraction of Photolytically Induced Molecular Species in Single Crystals.- Molecular Conformation and Crystal Lattice Energy Factors in Conformational Polymorphs.- How Guests Settle and Plan Their Escape Route in a Crystal.- Structural Determination Of Unstable Species.- Is Polymorphism Caused by Molecular Conformational Changes?.- Crystalline Amino Acids.- Unravelling the Chemical Basis of the Bathochromic Shift of the Lobster Carapace Carotenoprotein Crustacyanin.- Tiny Structural Features and their Giant Consequences for Properties of Solids.- Polymorphism in Long-Chain N-Alkylammonium Halides.- Mysterious crystallography.- Clusters in F-Phase Icosahedral Quasicrystals.- Protein-Protein Interactions in the Cyanobacterial Kaiabc Circadian Clock.- Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm.- Tropolone as Neutral Compound and Ligand in Palladium Complexes.- Theoretical and Experimental Models of Molecules Illustrated with Quantum-Chemical Calculations of Electronic Structure of H2CN2 Isomers.- Recurrent Complex Modules Instead of Molecules in Non-Molecular Compounds.- Models for Isomeric Bispidine Complexes - Accurate Prediction Versus Thorough Understanding.- The Ligand-Field Paradigm.- The Holistic Molecule.
From the reviews: "A book that will probably appeal more to chemists ... is the result of an International Union of Crystallography Indaba workshop held in South Africa in August 2008. ... The book is nicely divided into four sections, Methods, Mysteries, Magic, and Models, each with five chapters. ... starts with a detailed, nicely illustrated, Raman spectroscopy study of life in extreme environments." (Gary L. Long and Fernande Grandjean, Belgian Physical Society Magazine, Issue 1, 2010)
Inhaltsverzeichnis
PREFACE I. METHODS
RAMAN SPECTROSCOPY: THE BIOMOLECULAR DETECTION OF LIFE IN EXTREME ENVIRONMENTS Howell G.M. Edwards and Michael D. Hargreaves SINGLE-CRYSTAL X-RAY DIFFRACTION STUDIES OF PHOTO-INDUCED MOLECULAR SPECIES
Jacqueline M. Cole MOLECULAR CONFORMATION AND CRYSTAL LATTICE ENERGY FACTORS IN CONFORMATIONAL POLYMORPHS
Ashwini Nangia HOW GUESTS SETTLE AND PLAN THEIR ESCAPE ROUTE IN A CRYSTAL --STRUCTURAL METRICS OF SOLVATION AND DESOLVATION FOR INORGANIC DIOLS
Alessia Bacchi STRUCTURAL DETERMINATION OF UNSTABLE SPECIES Yuji Ohashi II. MYSTERIES IS POLYMORPHISM CAUSED BY MOLECULAR CONFORMATIONAL CHANGES?
Ivan Bernal CRYSTALLINE AMINO ACIDS ¿ A LINK BETWEEN CHEMISTRY, MATERIALS SCIENCE AND BIOLOGY
Elena Boldyreva UNRAVELLING THE CHEMICAL BASIS OF THE BATHOCHROMIC SHIFT OF THE LOBSTER CARAPACE CAROTENOPROTEIN CRUSTACYANIN
John R. Helliwell and Madeleine Helliwell TINY STRUCTURAL FEATURES AND THEIR GIANT CONSEQUENCES FOR PROPERTIES OF SOLIDS
Andrzej Katrusiak POLYMORPHISM IN LONG-CHAIN N-ALKYLAMMONIUM HALIDES
Gert Kruger, Dave Billing and Melanie Rademeyer III. MAGIC MYSTERIOUS CRYSTALLOGRAPHY: FROM SNOW AKE TO VIRUS
Aloysio Janner CLUSTERS IN F-PHASE ICOSAHEDRAL QUASICRYSTALS
Zorka Papadopolos, Oliver Groening and Roland Widmer PROTEIN-PROTEIN INTERACTIONS IN THE CYANOBACTERIAL KaiABC CIRCADIAN CLOCK
Martin Egli, Rekha Pattanayek, Sabuj Pattanayek PROTEIN-PROTEIN DOCKING USING THREE-DIMENSIONAL REDUCED REPRESENTATIONS AND BASED ON A GENETIC ALGORITHM
A. Becue, N. Meurice, L. Leherte, and D.P. VercauterenTROPOLONE AS NEUTRAL COMPOUND AND LIGAND IN PALLADIUM COMPLEXES
G. Steyl and A. RoodtIV. MODELS THEORETICALAND EXPERIMENTAL MODELS OF MOLECULES ILLUSTRATED WITH2 2 QUANTUM-CHEMICAL CALCULATIONS OF ELECTRONIC STRUCTURE OF H CN ISOMERS
J. F. Ogilvie and Feng Wang RECURRENT COMPLEX MODULES INSTEAD OF MOLECULES IN NON-MOLECULAR COMPOUNDS - DESCRIBING AND MODELLING MODULAR INORGANIC STRUCTURES
Giovanni Ferraris and Marcella CadoniMODELS FOR ISOMERIC BISPIDINE COMPLEXES ¿ ACCURATE PREDICTION VERSUS THOROUGH UNDERSTANDING
Peter Comba and Marion KerscherTHE LIGAND-FIELD PARADIGM: INSIGHT INTO ELECTRONIC PROPERTIES OF TRANSITION-METAL COMPLEXES BASED ON CALCULATIONS OF ELECTRONIC STRUCTURE
M. Atanasov, P Comba , C A Daul and F NeeseTHE HOLISTIC MOLECULE
J C A Boeyens
Klappentext
Molecules have for a long time been of central importance in chemistry as the basis on which all new products and materials have been designed, developed and interpreted. Since the discovery and characterization of active biomolecules, biology has also been transformed into a molecular science. With the new developments of molecular devices, single-molecule spectroscopy, time-resolved x-ray diffraction and the study of mass-selected clusters in molecular beams, materials science and electronics may move in the same direction.
The understanding of molecules and the dynamics of their transition between isolated and assembled states rests on three pillars: structure, activity and function. Enormous progress has been made in the experimental study of molecules by diffraction and spectroscopic analysis, directed at all three of the basic aspects. In the process molecular scientists have developed efficient working models in terms of which to design and interpret their experiments. A vital feature of such models is an understanding of intra- and intermolecular cohesion and assembly, or chemical bonding. One challenging aspect is that the working models of chemistry are notoriously difficult to reduce to the fundamental theories of the physical sciences.
The Indaba 5 meeting, held in South Africa during August 2006, was aimed at the progress that is being made to achieve first-principle understanding of molecular science: structure and dynamics (that includes bonding), activity and function. An interdisciplinary international team of experts came together to document and to probe various aspects of these fundamental questions and their startling conclusions confirm the need for a fresh look at the physical sciences with a view to better understand the mysteries and magic of molecules.
This book explores the common ground to guide chemists, biologists, crystallographers, spectroscopists and theorists into a deeper recognition of their individual relevance towards painting a holistic picture of scientific endeavour. This effort to stimulate interest in multidisciplinary research is rare, if not unique.
Aspects of molecular behaviour, central to the understanding of chemical and life sciences, feature in this collection of structurally biased papers, ranging from a study of transition-metal complexes, through proteins and their interactions, polymorphism, quasicrystals, to life in extreme environments
Highlights the need to identify common criteria for understanding the molecular basis of life
