Автор: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480.00 р. Наличие на складе: Поставка под заказ.
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: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
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 Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
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: Arpad Kelemen; Ajith Abraham; Yulan Liang Название: Computational Intelligence in Medical Informatics ISBN: 3642428460 ISBN-13(EAN): 9783642428463 Издательство: Springer Рейтинг: Цена: 34799.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Addressing the various issues of medical informatics using different computational intelligence approaches is the novelty of this edited volume. This volume comprises of 15 chapters selected on the basis of fundamental ideas/concepts including an introductory chapter giving the fundamental definitions and some important research challenges.
Автор: Karol Miller; Poul Nielsen Название: Computational Biomechanics for Medicine ISBN: 1441958738 ISBN-13(EAN): 9781441958730 Издательство: Springer Рейтинг: Цена: 23757.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The proposed workshop will provide an opportunity for computational biomechanics specialists to present and exchange opinions on the opportunities of applying their techniques to computer-integrated medicine.
Описание: This book looks at the synthesis of polyaniline by different methods, under different conditions, for various applications, and presents studies of its properties by a wide range of the modern physic-chemical methods. The book provides a comprehensive analysis of experimental results from the point of view of the correlations in the triad synthesis conditions–structurephysico–chemical properties. It combines the results of experimental investigations and original methodology of the description of physical–chemical and electrochemical phenomena at interface surfaces, showing an influence of such phenomena on the applied aspects of the polyaniline and nanocomposites on its basis applications.
Computational Systems Biology: Inference and Modelling provides an introduction to, and overview of, network analysis inference approaches which form the backbone of the model of the complex behavior of biological systems.
This book addresses the challenge to integrate highly diverse quantitative approaches into a unified framework by highlighting the relationships existing among network analysis, inference, and modeling.
The chapters are light in jargon and technical detail so as to make them accessible to the non-specialist reader. The book is addressed at the heterogeneous public of modelers, biologists, and computer scientists.
Автор: Andrew James Logsdail Название: Computational Characterisation of Gold Nanocluster Structures ISBN: 3319014927 ISBN-13(EAN): 9783319014920 Издательство: Springer Рейтинг: Цена: 19591.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book presents a detailed analysis of structural preferences in monometallic and bimetallic gold nanoclusters. It characterizes the optical properties of gold-based bimetallic nanoparticles with varying morphologies.
Описание: This book offers a comprehensive review of progress in vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. Surveys recent advances, potential exploitations of the theory and new applications.
Описание: This book discusses complex systems and computational biology methods and approaches and their utilazation in understanding and manipulating the acute inflammatory response in settings of sepsis, trauma/hemorrhage, wound healing, and related processes.
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