Download or read book Biological NMR Spectroscopy written by John L. Markley and published by Oxford University Press. This book was released on 1997-01-30 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a critical assessment of progress on the use of nuclear magnetic resonance spectroscopy to determine the structure of proteins, including brief reviews of the history of the field along with coverage of current clinical and in vivo applications. The book, in honor of Oleg Jardetsky, one of the pioneers of the field, is edited by two of the most highly respected investigators using NMR, and features contributions by most of the leading workers in the field. It will be valued as a landmark publication that presents the state-of-the-art perspectives regarding one of today's most important technologies.

Download or read book Contemporary High Performance Computing written by Jeffrey S. Vetter and published by CRC Press. This book was released on 2017-11-23 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary High Performance Computing: From Petascale toward Exascale focuses on the ecosystems surrounding the world’s leading centers for high performance computing (HPC). It covers many of the important factors involved in each ecosystem: computer architectures, software, applications, facilities, and sponsors. The first part of the book examines significant trends in HPC systems, including computer architectures, applications, performance, and software. It discusses the growth from terascale to petascale computing and the influence of the TOP500 and Green500 lists. The second part of the book provides a comprehensive overview of 18 HPC ecosystems from around the world. Each chapter in this section describes programmatic motivation for HPC and their important applications; a flagship HPC system overview covering computer architecture, system software, programming systems, storage, visualization, and analytics support; and an overview of their data center/facility. The last part of the book addresses the role of clouds and grids in HPC, including chapters on the Magellan, FutureGrid, and LLGrid projects. With contributions from top researchers directly involved in designing, deploying, and using these supercomputing systems, this book captures a global picture of the state of the art in HPC.

Download or read book Fragment based Drug Discovery written by Daniel A. Erlanson and published by John Wiley & Sons. This book was released on 2016-02-23 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: From its origins as a niche technique more than 15 years ago, fragment-based approaches have become a major tool for drug and ligand discovery, often yielding results where other methods have failed. Written by the pioneers in the field, this book provides a comprehensive overview of current methods and applications of fragment-based discovery, as well as an outlook on where the field is headed. The first part discusses basic considerations of when to use fragment-based methods, how to select targets, and how to build libraries in the chemical fragment space. The second part describes established, novel and emerging methods for fragment screening, including empirical as well as computational approaches. Special cases of fragment-based screening, e. g. for complex target systems and for covalent inhibitors are also discussed. The third part presents several case studies from recent and on-going drug discovery projects for a variety of target classes, from kinases and phosphatases to targeting protein-protein interaction and epigenetic targets.

Download or read book Fragment Based Drug Discovery written by Steven Howard and published by Royal Society of Chemistry. This book was released on 2015-06-17 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.

Download or read book Progress in the Chemistry of Organic Natural Products 114 written by A. Douglas Kinghorn and published by Springer Nature. This book was released on 2021-04-01 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes current understandings and recent progress in four areas: in the first one, the cytochalasans, a group of fungal derived natural products characterized by a perhydro-isoindolone core fused with a macrocyclic ring are shown to exhibit high structural diversity and a broad spectrum of bioactivities. The second one is dedicated to a description of bioactive compounds from the medicinal plants of Myanmar, the third one is dedicated to new structure elucidation techniques in the field of sesquiterpenes. The last one discusses the endogenous natural products that are produced by human cells including endogenous amines, steroids, and fatty acid derived natural products. The co-metabolism and natural product production of the human microbiome is also described including tryptophan, bile acids, choline, and cysteine.

Download or read book Tables of Spectral Data for Structure Determination of Organic Compounds written by Ernö Pretsch and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although numerical data are, in principle, universal, the compilations presented in this book are extensively annotated and interleaved with text. This translation of the second German edition has been prepared to facilitate the use of this work, with all its valuable detail, by the large community of English-speaking scientists. Translation has also provided an opportunity to correct and revise the text, and to update the nomenclature. Fortunately, spectroscopic data and their relationship with structure do not change much with time so one can predict that this book will, for a long period of time, continue to be very useful to organic chemists involved in the identification of organic compounds or the elucidation of their structure. Klaus Biemann Cambridge, MA, April 1983 Preface to the First German Edition Making use of the information provided by various spectroscopic tech niques has become a matter of routine for the analytically oriented organic chemist. Those who have graduated recently received extensive training in these techniques as part of the curriculum while their older colleagues learned to use these methods by necessity. One can, therefore, assume that chemists are well versed in the proper choice of the methods suitable for the solution of a particular problem and to translate the experimental data into structural information.

Download or read book Modern Magnetic Resonance written by Graham A. Webb and published by Springer Science & Business Media. This book was released on 2007-05-26 with total page 1889 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive collection of the applications of Nuclear Magnetic Resonance (NMR), Magnetic Resonance Imaging (MRI) and Electron-Spin Resonance (ESR). Covers the wide ranging disciplines in which these techniques are used: * Chemistry; * Biological Sciences; * Pharmaceutical Sciences; * Medical uses; * Marine Science; * Materials Science; * Food Science. Illustrates many techniques through the applications described, e.g.: * High resolution solid and liquid state NMR; * Low resolution NMR, especially important in food science; * Solution State NMR, especially important in pharmaceutical sciences; * Magnetic Resonance Imaging, especially important for medical uses; * Electron Spin Resonance, especially important for spin-labelling in food, marine and medical studies.

Download or read book Metabonomics written by Jacob T. Bjerrum and published by Humana. This book was released on 2015-02-13 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume on metabonomics provides detailed information on the procedures involved in nuclear magnetic resonance (NMR) spectroscopy, gas chromatography-mass spectrometry (GS-MS), liquid chromatography-mass spectrometry (LC-MS), and capillary electrophoresis-mass spectrometry (CE-MS). Chapters focus on technologies and chemometrics, generation of metabonomics data, extraction of meaningful information from data, drug development, toxicology, diagnostics, and describing metabonomics as an essential part of systems biology. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.

Download or read book Principles of Clinical Pharmacology written by Shiew-Mei Huang and published by Academic Press. This book was released on 2012-09-18 with total page 649 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles of Clinical Pharmacology is a successful survey covering the pharmacologic principles underlying the individualization of patient therapy and contemporary drug development. This essential reference continues to focus on the basics of clinical pharmacology for the development, evaluation, and clinical use of pharmaceutical products while also addressing the most recent advances in the field. Written by leading experts in academia, industry, clinical and regulatory settings, the third edition has been thoroughly updated to provide readers with an ideal reference covering the wide range of important topics impacting clinical pharmacology as the discipline plays an increasingly significant role in drug development and regulatory science. The Third Edition has been endorsed by the American Society for Clinical Pharmacology and Therapeutics - Includes new chapters on imaging and the pharmacogenetic basis of adverse drug reactions - Offers an expanded regulatory section that addresses US and international issues and guidelines - Provides extended coverage of earlier chapters on transporters, pharmacogenetics and biomarkers and also illustrates the impact of gender on drug response - Presents a broadened discussion of clinical trials from Phase 1 to incorporate Phases II and III

Download or read book Nuclear Magnetic Resonance written by Paul Hodgkinson and published by Royal Society of Chemistry. This book was released on 2023-11-29 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: With applications across chemistry, physics and medicine, nuclear magnetic resonance is a proven, uniquely versatile and powerful spectroscopic technique. The success of NMR and its constant redevelopment means that the literature is vast and wide-ranging. Each chapter in this volume is a distillation of the key recent literature in different areas, covering the spectrum of NMR theory and practice, and including theory and computation of nuclear shielding, NMR of soft matter, hyperpolarisation techniques and NMR of living systems. These reports are invaluable both for new researchers wishing to engage with literature for the first time, and for seasoned practitioners, particularly service managers, needing to keep in touch with the ever-expanding ways in which NMR is used.

Download or read book Fragment Based Drug Design written by and published by Academic Press. This book was released on 2011-02-28 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are numerous excellent reviews on fragment-based drug discovery (FBDD), but there are to date no hand-holding guides or protocols with which one can embark on this orthogonal approach to complement traditional high throughput screening methodologies. This Methods in Enzymology volume offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens. The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD. Also elaborated by experienced researchers in FBDD are sample preparations of fragments, proteins, and GPCR as well as examples of how to generate leads from hits. - Offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens - The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD

Download or read book Inhibitors of Protein Protein Interactions written by Ali Tavassoli and published by Royal Society of Chemistry. This book was released on 2020-12-07 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein-protein interactions (PPI) are at the heart of the majority of cellular processes, and are frequently dysregulated or usurped in disease. Given this central role, the inhibition of PPIs has been of significant interest as a means of treating a wide variety of diseases. However, there are inherent challenges in developing molecules capable of disrupting the relatively featureless and large interfacial areas involved. Despite this, there have been a number of successes in this field in recent years using both traditional drug discovery approaches and innovative, interdisciplinary strategies using novel chemical scaffolds. This book comprehensively covers the various aspects of PPI inhibition, encompassing small molecules, peptidomimetics, cyclic peptides, stapled peptides and macrocycles. Illustrated throughout with successful case studies, this book provides a holistic, cutting-edge view of the subject area and is ideal for chemical biologists and medicinal chemists interested in developing PPI inhibitors.

Download or read book The Fragment Molecular Orbital Method written by Dmitri Fedorov and published by CRC Press. This book was released on 2009-05-14 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie

Download or read book Gas Phase NMR written by Karol Jackowski and published by Royal Society of Chemistry. This book was released on 2016-02-09 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin–spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine. The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Linear Scaling Techniques in Computational Chemistry and Physics written by Robert Zaleśny and published by Springer Science & Business Media. This book was released on 2011-03-21 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Download or read book Experimental Approaches of NMR Spectroscopy written by The Nuclear Magnetic Resonance Society of Japan and published by Springer. This book was released on 2017-11-23 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.