Download or read book Guidebook on Molecular Modeling in Drug Design written by N. Claude Cohen and published by Gulf Professional Publishing. This book was released on 1996-04-26 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).
Download or read book Computer Graphics and Molecular Modeling written by Robert J. Fletterick and published by . This book was released on 1986 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Aided Molecular Design written by Jean-Pierre Doucet and published by Elsevier. This book was released on 1996-03-05 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Essential Computer Graphics Techniques for Modeling Animating and Rendering Biomolecules and Cells written by Giorgio Luciano and published by CRC Press. This book was released on 2019-02-07 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book helps readers develop fundamental skills in the field of biomedical illustrations with a training approach based on step-by-step tutorials with a practical approach. Medical/scientific illustration mainly belongs to professionals in the art field or scientists trying to create artistic visualization. There is not a merging between the two, even if the demand is high. This leads to accurate scientific images with no appeal (or trivial mistakes), or appealing CSI-like images with huge scientific mistakes. This gives the fundamentals to the scientist so they can apply CG techniques that give a more scientific approach creating mistake-free images. Key Features This book provides a reference where none exist. Without overwhelming the reader with software details it teaches basic principles to give readers to fundamentals to create. Demonstrates professional artistic tools used by scientists to create better images for their work. Coverage of lighting and rendering geared specifically for scientific work that is toturoal based with a practical approach. Included are chapter tutorials, key terms and end of chapter references for Art and Scientific References for each chapter.
Download or read book Computer Graphics in Biology written by Robert Ransom and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer graphics is being used to an increasing extent in the biological disciplines. As hardware costs drop and technological developments intro duce new graphics possibilities, researchers and teachers alike are becoming aware of the value of visual display methods. In this book we introduce the basics of computer graphics from the standpoints of both hardware and software, and review the main areas within biology to which computer graphics have been applied. The com puter graphics literature is vast, and we have not been able to give a full course on graphics techniques in these pages. We have instead tried to give a fairly balanced account of the use of graphics in biology, suitable for the reader with some elementary grounding in computer programming. We have included extensive references both to material cited in the text and to other relevant publications. One of the factors that has fuelled the increase in graphics use is the ease with which the more simple graphics techniques may be implemented on microcomputers. We hav.e, therefore, paid attention to microcomputer graphics as well as graphics techniques suitable for larger machines. Our examples range from simple two-dimensional graph plots to highly complex surface representations of molecules that require sophisticated graphics devices and mainframe computers on which to run. The book is separated into two logical sections. The first part con centrates on general graphics techniques, giving an overview from which the reader will be able to refer to other more specialised texts as required.
Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Download or read book Molecular Modeling Basics written by Jan H. Jensen and published by CRC Press. This book was released on 2010-04-26 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Download or read book Molecular Modeling written by Hans-Dieter Höltje and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Download or read book New Trends in Computer Graphics written by Nadia Magnenat-Thalmann and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 683 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Trends in Computer Graphics contains a selection of research papers submitted to Computer Graphics International '88 (COl '88). COl '88 is the Official Annual Conference of the Computer Graphics Society. Since 1982, this conference ha~ been held in Tokyo. This year, it is taking place in Geneva, Switzerland. In 1989, it will be held in Leeds, U. K. , in 1990 in Singapore, in 1991 in U. S. A. and in 1992 in Montreal, Canada. Over 100 papers were submitted to CGI '88 and 61 papers were selected by the International Program Committee. Papers have been grouped into 6 chapters. The flrst chapter is dedicated to Computer Animation because it deals with all topics presented in the other chapters. Several animation systems are described as well as speciflc subjects like 3D character animation, quaternions and splines. The second chapter is dedicated to papers on Image Synthesis, il1 particular new shading models and new algorithms for ray tracing are presented. Chapter 3 presents several algorithms for geometric modeling and new techniques for the creation and manipulation of curves, surfaces and solids and their applications to CAD. In Chapter 4, an important topic is presented: the specification of graphics systems and images using l~nguages and user-interfaces. The last two chapters are devoted to applications in sciences, medicine, engineering, art and business.
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 Essential Computer Graphics Techniques for Modeling Animating and Rendering Biomolecules and Cells written by Giorgio Luciano and published by CRC Press. This book was released on 2019-02-07 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book helps readers develop fundamental skills in the field of biomedical illustrations with a training approach based on step-by-step tutorials with a practical approach. Medical/scientific illustration mainly belongs to professionals in the art field or scientists trying to create artistic visualization. There is not a merging between the two, even if the demand is high. This leads to accurate scientific images with no appeal (or trivial mistakes), or appealing images with huge scientific mistakes. This gives the fundamentals to the scientist so they can apply CG techniques that give a more scientific approach creating mistake-free images. Key Features This book provides a reference where none exist. Without overwhelming the reader with software details it teaches basic principles to give readers to fundamentals to create. Demonstrates professional artistic tools used by scientists to create better images for their work. Coverage of lighting and rendering geared specifically for scientific work that is toturoal based with a practical approach. Included are chapter tutorials, key terms and end of chapter references for Art and Scientific References for each chapter.
Download or read book Computer Simulation and Data Analysis in Molecular Biology and Biophysics written by Victor Bloomfield and published by Springer Science & Business Media. This book was released on 2009-06-05 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to two important aspects of modern bioch- istry, molecular biology, and biophysics: computer simulation and data analysis. My aim is to introduce the tools that will enable students to learn and use some f- damental methods to construct quantitative models of biological mechanisms, both deterministicandwithsomeelementsofrandomness;tolearnhowconceptsofpr- ability can help to understand important features of DNA sequences; and to apply a useful set of statistical methods to analysis of experimental data. The availability of very capable but inexpensive personal computers and software makes it possible to do such work at a much higher level, but in a much easier way, than ever before. TheExecutiveSummaryofthein?uential2003reportfromtheNationalAcademy of Sciences, “BIO 2010: Transforming Undergraduate Education for Future - search Biologists” [12], begins The interplay of the recombinant DNA, instrumentation, and digital revolutions has p- foundly transformed biological research. The con?uence of these three innovations has led to important discoveries, such as the mapping of the human genome. How biologists design, perform, and analyze experiments is changing swiftly. Biological concepts and models are becoming more quantitative, and biological research has become critically dependent on concepts and methods drawn from other scienti?c disciplines. The connections between the biological sciences and the physical sciences, mathematics, and computer science are rapidly becoming deeper and more extensive.
Download or read book High Performance Computing HiPC 2007 written by Srinivas Aluru and published by Springer. This book was released on 2008-01-22 with total page 687 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed proceedings of the 14th International Conference on High-Performance Computing, HiPC 2007, held in Goa, India, in December 2007. The 53 revised full papers presented together with the abstracts of five keynote talks were carefully reviewed and selected from 253 submissions. The papers are organized in topical sections on a broad range of applications including I/O and FPGAs, and microarchitecture and multiprocessor architecture.
Download or read book The Organic Chemistry of Drug Design and Drug Action written by Richard B. Silverman and published by Elsevier. This book was released on 2012-12-02 with total page 650 pages. Available in PDF, EPUB and Kindle. Book excerpt: Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects. This book represents a new approach based on physical organic chemical principles and reaction mechanisms that allow the reader to extrapolate to many related classes of drug molecules. The Second Edition reflects the significant changes in the drug industry over the past decade, and includes chapter problems and other elements that make the book more useful for course instruction. - New edition includes new chapter problems and exercises to help students learn, plus extensive references and illustrations - Clearly presents an organic chemist's perspective of how drugs are designed and function, incorporating the extensive changes in the drug industry over the past ten years - Well-respected author has published over 200 articles, earned 21 patents, and invented a drug that is under consideration for commercialization
Download or read book Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and published by CRC Press. This book was released on 2005-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Download or read book New Advances in Computer Graphics written by Rae Earnshaw and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the proceedings of the 7th International Confer ence of the Computer Graphics Society, CG International '89, held at the University of Leeds, UK, June 27-30, 1989. Since 1982 this confer ence has continued to attract high-quality research papers in all aspects of computer graphics and its applications. Originally the conference was held in Japan (1982-1987), but in 1988 was held in Geneva, Switzerland. Future conferences are planned for Singapore in 1990, USA in 1991, Japan in 1992, and Canada in 1993. Recent developments in computer graphics have concentrated on the following: greater sophistication of image generation techniques; advances in hardware and emphasis on the exploitation of parallelism, integration of robotics and AI techniques for animation, greater integ ration of CAD and CAM in CIM, use of powerful computer graphics techniques to represent complex physical processes (visualization), advances in computational geometry and in the representation and modelling of complex physical and mathematical objects, and improved tools and methods for HC!. These trends and advances are reflected in this present volume. A number of papers deal with important research aspects in many of these areas.
Download or read book Protein Ligand Interactions written by Hans-Joachim Böhm and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed. An up-to-date presentation of an eternally young topic, this book is an indispensable information source for chemists, biochemists and pharmacologists dealing with the binding of ligands to proteins.
