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Quantum chemistry --- fysicochemie --- Chemical bonds. Valence --- Chemical bonds --- Molecules --- History. --- Models --- Chemical bonds - History. --- Molecules - Models --- Acqui 2006

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Polycycles and symmetric polyhedra appear as generalisations of graphs in the modelling of molecular structures, such as the Nobel prize winning fullerenes, occurring in chemistry and crystallography. The chemistry has inspired and informed many interesting questions in mathematics and computer science, which in turn have suggested directions for synthesis of molecules. Here the authors give access to new results in the theory of polycycles and two-faced maps together with the relevant background material and mathematical tools for their study. Organised so that, after reading the introductory chapter, each chapter can be read independently from the others, the book should be accessible to researchers and students in graph theory, discrete geometry, and combinatorics, as well as to those in more applied areas such as mathematical chemistry and crystallography. Many of the results in the subject require the use of computer enumeration; the corresponding programs are available from the author's website.

Molecules --- Chemical models --- Models --- Mathematics --- Chemistry --- Models, Chemical --- Molecular models --- Models. --- Mathematics. --- Molecules - Models --- Chemical models - Mathematics

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Chemical structure --- fysicochemie --- Computer. Automation --- Molecules --- Models --- Computer simulation --- 539.2 --- #WSCH:FY14 --- #WSCH:AAS2 --- Properties and structure of molecular systems --- Molecular structure --- Computer simulation. --- 539.2 Properties and structure of molecular systems --- Molecules - Models --- Molecules - Computer simulation

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Written by experienced experts in the field, this book describes the basics to the extent necessary for reliably judging the results from molecular modeling calculations. Without unnecessary overhead, it leads readers from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. Beginners are guided through their first modeling experiment, while routine users of modeling software are provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in this all-new, enlarged edition. "If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (Journal of the American Chemical Society) "The book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry. The authors provide practical hints for the application of the majority of available programs in computational chemistry" (Computers in Physics)

Biomolecules --- Proteins --- Molecules --- Drugs --- Ligand binding (Biochemistry) --- Structure --- Computer simulation --- Models --- Design --- fysicochemie --- Stereochemistry --- Computer simulation. --- Biomolecules - Structure - Computer simulation --- Proteins - Structure - Computer simulation --- Molecules - Models - Computer simulation --- Drugs - Design - Computer simulation --- Ligand binding (Biochemistry) - Computer simulation

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The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity.

Molecuulstructuur. --- Computermethoden. --- Molecular structure --- Molecules --- Computer-aided design. --- Structure moléculaire --- Conception assistée par ordinateur --- Data processing. --- Models --- Informatique --- 539.193 --- 615.011 --- 615.011 Physical, physicochemical and chemical properties of medicaments --- Physical, physicochemical and chemical properties of medicaments --- 539.193 General properties. Configuration and geometry of molecules. Bond lengths and angles in molecules. Moments etc. --- General properties. Configuration and geometry of molecules. Bond lengths and angles in molecules. Moments etc. --- Computer simulation --- Data processing --- Molecular structure - Computer simulation --- Molecular structure - Data processing --- Molecules - Models - Computer simulation --- Molecules - Models - Data processing