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 1961 with total page 1752 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.-
Download or read book Computer Assisted Modeling written by National Research Council and published by National Academies Press. This book was released on 1987-02-01 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: In much of biology, the search for understanding the relation between structure and function is now taking place at the macromolecular level. Proteins, nucleic acids, and polysaccharides are macromolecule--polymers formed from families of simpler subunits. Because of their size and complexity, the polymers are capable of both inter- and intramolecular interactions. These interactions confer upon the polymers distinctive three-dimensional shapes. These tertiary configurations, in turn, determine the function of the macromolecule. Computers have become so inextricably involved in empirical studies of three-dimensional macromolecular structure that mathematical modeling, or theory, and experimental approaches are interrelated aspects of a single enterprise.
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Download or read book Applications of computer graphics to molecular modeling written by T. J. O'Donnell and published by . This book was released on 1992 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Graphics on The IBM PC Microcomputer written by James Henkel and published by Elsevier. This book was released on 2012-12-02 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Graphics on the IBM® PC Microcomputer is a five-chapter manual that introduces the PC MODEL computer package and provides step-by-step instructions for using it. The PCMODEL is a program to draw and manipulate molecules in graphic form using the IBM® PC, PC/XT, PC/AT, PCjr, and true compatible personal computers. This package has a multitude of applications, including the study of conformations of organic molecules and the organization of organic and inorganic crystal lattices. This manual is organized into two sections, namely, the tutorial and reference parts. The first section is highly tutorial in nature because this is where one will need it most, whereas the later section is much less so because one will then be more in need of detailed reference material. This book will be of value to organic chemists and researchers.
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 Course Notes Applications of computer graphics to molecular modeling written by and published by . This book was released on 1992 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Molecular Modeling and Simulation An Interdisciplinary Guide written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2010-08-03 with total page 757 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 Applying Molecular and Materials Modeling written by Phillip R. Westmoreland and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Download or read book Crystallographic and Modeling Methods in Molecular Design written by Charles E. Bugg and published by . This book was released on 1990 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: This up-to-date review of forefront approaches used in structure-based drug design and protein engineering is intended for chemists, molecular biologists, pharmacologists, crystallographers, computer modelers, and graduate students interested in drug design and protein engineering. Leaders in protein crystallography, molecular dynamics, computer graphics, and molecular modeling report on their major contributions to this rapidly evolving field. Readers can expect to obtain an overall introduction to the major approaches that are now being pursued in structure-based drug design and protein engineering.
Download or read book Molecular Modeling at the Atomic Scale written by Ruhong Zhou and published by CRC Press. This book was released on 2014-08-21 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications.
Download or read book Computer Graphics in Molecular Modeling written by American Crystallographic Association and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Modeling And Simulations Of Biomolecular Systems written by Benoit Roux and published by World Scientific. This book was released on 2021-08-23 with total page 209 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook originated from the course 'Simulation, Modeling, and Computations in Biophysics' that I have taught at the University of Chicago since 2011. The students typically came from a wide range of backgrounds, including biology, physics, chemistry, biochemistry, and mathematics, and the course was intentionally adapted for senior undergraduate students and graduate students. This is not a highly technical book dedicated to specialists. The objective is to provide a broad survey from the physical description of a complex molecular system at the most fundamental level, to the type of phenomenological models commonly used to represent the function of large biological macromolecular machines.The key conceptual elements serving as building blocks in the formulation of different levels of approximations are introduced along the way, aiming to clarify as much as possible how they are interrelated. The only assumption is a basic familiarity with simple mathematics (calculus and integrals, ordinary differential equations, matrix linear algebra, and Fourier-Laplace transforms).
Download or read book Molecular Modelling written by Peter Bladon and published by Royal Society of Chemistry. This book was released on 2019-05-02 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.
Download or read book XML3D based Molecular Structure Visualization using BALLView and Ballaxy written by Lukas Brausch and published by GRIN Verlag. This book was released on 2016-09-16 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bachelor Thesis from the year 2014 in the subject Computer Science - Applied, grade: 1,3, Saarland University, language: English, abstract: The field of molecular visualization is an important part of biology, chemistry, medical computer science and bioinformatics. Molecular visualizations can help scientists to gain a better understanding of underlying mechanisms of molecular structures, even for large sets of data. With this thesis, we aim at bringing molecular visualizations to the browser. In order to achieve this goal, this thesis introduces a new online visualization tool for the web-based molecular structure analysis system ballaxy. Ballaxy is a customized version of the popular molecular data analysis and workflow system Galaxy and relies on the Biochemical Algorithms Library (BALL) framework. This framework provides molecular modeling functionality for structural bioinformatics. This new ballaxy tool equips scientists with a small and handy application to visualize molecular structures directly in the browser without forcing them to use any additional tools or browser plugins. It makes use of the HTML extension XML3D to render molecular visualizations in the browser and optimizes the already existing XML3D export feature available in BALL and its accompanied molecular visualization tool BALLView. The implementation of this optimization exploits XML3D features, which have been added to the XML3D library only recently. It removes many redundancies in the resulting documents and adds new features, like animations or additional information about the visualized molecules. This thesis provides an initial implementation of the tool mentioned above and also extends BALLView with all newly developed features. Furthermore, it proofs that the newly introduced optimizations of the XML3D renderer have a significant positive impact on the browser rendering performance and the general usability of this solution. Our approach shows that native 3D visualizations of molecular structures in the browser are a feasible option for displaying and analyzing molecular structures. The solutions developed for this thesis can already be used by scientists for their everyday work.
