Computational Methods in Chemistry, Joachim Bargon

Автор: Atkins, Peter (Fellow of Lincoln College, University of Oxford) De Paula, Julio (Professor of Chemistry and Dean of College of Arts & Sciences, Lewis
Название: Physical Chemistry for the Life Sciences, 2010
ISBN: 0199564280 ISBN-13(EAN): 9780199564286
Издательство: Oxford Academ
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Цена: 23442.00 р.
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Описание: Provides a rich collection of analytical essays penned by those who have been closely associated with Pradeep worldwide. The broad message that comes from the contributions is the importance of open global trading systems, competitive and contestable markets domestically, coordination and regulation of national and global action on this, effective partnerships and representative global governance.

Автор: Peter Atkins, Julio de Paula
Название: Atkins` Physical Chemistry
ISBN: 019969740X ISBN-13(EAN): 9780199697403
Издательство: Oxford Academ
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Цена: 8235.00 р.
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Описание: Atkins` Physical Chemistry is widely acknowledged by students and lecturers alike around the globe to be the textbook of choice for studying physical chemistry. Now in its tenth edition, the text has been enhanced with additional learning features and maths support, and has been radically restructured into short focussed topics.

Автор: Zaheer Ul-Haq
Название: Frontiers in Computational Chemistry vol 1
ISBN: 1608058654 ISBN-13(EAN): 9781608058655
Издательство: Elsevier Science
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Цена: 19201.00 р.
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Описание: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.

Автор: Zaheer Ul-Haq
Название: Frontiers in Computational Chemistry
ISBN: 1608059790 ISBN-13(EAN): 9781608059799
Издательство: Elsevier Science
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Цена: 19201.00 р.
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Описание:

"Frontiers in Computational Chemistry," originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more.
Brings together a wide range of research into a single collection to help researchers keep up with new methodsUniquely focuses on computational chemistry approaches that can accelerate drug designMakes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics

Автор: Lewars
Название: Computational Chemistry
ISBN: 9048138612 ISBN-13(EAN): 9789048138616
Издательство: Springer
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Цена: 10480.00 р.
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Описание: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. 

Автор: Lewars
Название: Computational Chemistry
ISBN: 9048138604 ISBN-13(EAN): 9789048138609
Издательство: Springer
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Цена: 22354.00 р.
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Описание: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. 

Автор: Stephen Wilson
Название: Methods in Computational Chemistry
ISBN: 1489919856 ISBN-13(EAN): 9781489919854
Издательство: Springer
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Цена: 20962.00 р.
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Описание: When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow.