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Author: Lemont Burwell Kier
Publisher:
ISBN: 9780124065550
Category : Medical
Languages : en
Pages : 286
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Book Description
The electrotopological state is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-State index facilitates the development of a structure - activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-State index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-State indices for molecules, while examples in the book illustrate strategies that can be used in drug research.
Author: Norman L. Allinger
Publisher: John Wiley & Sons
ISBN: 1118043529
Category : Science
Languages : en
Pages : 356
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Book Description
A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Author: E. Cartmell
Publisher: Butterworth-Heinemann
ISBN: 1483140601
Category : Science
Languages : en
Pages : 352
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Book Description
Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction to the spectroscopy of complex compounds. Other topics include the experimental foundation of the quantum theory; molecular-orbital method; ionic, hydrogen, and metallic bonds; structures of some simple inorganic compounds; and electronic spectra of transition-metal complexes. This publication is a useful reference for undergraduate students majoring in chemistry and other affiliated science subjects.
Author: Subrata Pal
Publisher: Academic Press
ISBN: 0128148551
Category : Science
Languages : en
Pages : 518
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Book Description
Fundamentals of Molecular Structural Biology reviews the mathematical and physical foundations of molecular structural biology. Based on these fundamental concepts, it then describes molecular structure and explains basic genetic mechanisms. Given the increasingly interdisciplinary nature of research, early career researchers and those shifting into an adjacent field often require a "fundamentals" book to get them up-to-speed on the foundations of a particular field. This book fills that niche.
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309168392
Category : Science
Languages : en
Pages : 238
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Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author: Arnab Chakrabarty
Publisher: Butterworth-Heinemann
ISBN: 0123972833
Category : Technology & Engineering
Languages : en
Pages : 446
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Book Description
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader
Author: Jean Demaison
Publisher: CRC Press
ISBN: 1439811350
Category : Science
Languages : en
Pages : 290
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Book Description
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Author: Alison Rodger
Publisher: Butterworth-Heinemann
ISBN: 1483106039
Category : Science
Languages : en
Pages : 203
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Book Description
Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and transition metal clusters. The last chapter tackles the consequences of small, local variations in geometry. The text will be of great use to chemists who primarily deal with the properties of molecules and atoms.
Author: Robert J. Ouellette
Publisher: Academic Press
ISBN: 0128128399
Category : Technology & Engineering
Languages : en
Pages : 1058
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Book Description
Organic Chemistry: Structure, Mechanism, Synthesis, Second Edition, provides basic principles of this fascinating and challenging science, which lies at the interface of physical and biological sciences. Offering accessible language and engaging examples and illustrations, this valuable introduction for the in-depth chemistry course engages students and gives future and new scientists a new approach to understanding, rather than merely memorizing the key concepts underpinning this fundamental area. The book builds in a logical way from chemical bonding to resulting molecular structures, to the corresponding physical, chemical and biological properties of those molecules. The book explores how molecular structure determines reaction mechanisms, from the smallest to the largest molecules—which in turn determine strategies for organic synthesis. The book then describes the synthetic principles which extend to every aspect of synthesis, from drug design to the methods cells employ to synthesize the molecules of which they are made. These relationships form a continuous narrative throughout the book, in which principles logically evolve from one to the next, from the simplest to the most complex examples, with abundant connections between the theory and applications. Featuring in-book solutions and instructor PowerPoint slides, this Second Edition offers an updated and improved option for students in the two-semester course and for scientists who require a high quality introduction or refresher in the subject. - Offers improvements for the two-semester course sequence and valuable updates including two new chapters on lipids and nucleic acids - Features biochemistry and biological examples highlighted throughout the book, making the information relevant and engaging to readers of all backgrounds and interests - Includes a valuable and highly-praised chapter on organometallic chemistry not found in other standard references
Author: Samantha Fowler
Publisher:
ISBN: 9781739015503
Category :
Languages : en
Pages : 0
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Book Description
Black & white print. Concepts of Biology is designed for the typical introductory biology course for nonmajors, covering standard scope and sequence requirements. The text includes interesting applications and conveys the major themes of biology, with content that is meaningful and easy to understand. The book is designed to demonstrate biology concepts and to promote scientific literacy.
Author: Paul Flowers
Publisher:
ISBN: 9781947172623
Category : Chemistry
Languages : en
Pages : 0
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Book Description
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
