Author : E M Robinson
Publisher : Design Friendly Press
Page : 52 pages
File Size : 50,4 MB
Release : 2016-01-18
Category :
ISBN : 9780997057997
The best picture book to introduce science to children of all ages who love puppies. With rhyming riddles and artful illustrations, it inspires little tykes through teenagers to learn about the elements and the world of atoms. Even parents enjoy learning something new.
Author : David A. Case
Publisher : University of California, San Francisco
Page : 1016 pages
File Size : 35,15 MB
Release : 2023-04-30
Category : Computers
ISBN :
Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations.[1, 2] The term Amber is also used to refer to the empirical force fields that are implemented here.[3, 4] It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the codes are distributed under a license agreement. The Amber software suite is divided into two parts: AmberTools23, a collection of freely available programs mostly under the GPL license, and Amber22, which is centered around the pmemd simulation program, and which continues to be licensed as before, under a more restrictive license. Amber22 represents a significant change from the most recent previous version, Amber20. (We have moved to numbering Amber releases by the last two digits of the calendar year, so there are no odd-numbered versions.) Please see https://ambermd.org for an overview of the most important changes. AmberTools is a set of programs for biomolecular simulation and analysis. They are designed to work well with each other, and with the “regular” Amber suite of programs. You can perform many simulation tasks with AmberTools, and you can do more extensive simulations with the combination of AmberTools and Amber itself. Most components of AmberTools are released under the GNU General Public License (GPL). A few components are in the public domain or have other open-source licenses. See the README file for more information.
Author : David A. Case
Publisher : University of California, San Francisco
Page : 998 pages
File Size : 16,7 MB
Release : 2022-04-28
Category : Computers
ISBN :
Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. The term Amber is also used to refer to the empirical force fields that are implemented here. It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the codes are distributed under a license agreement. The Amber software suite is divided into two parts: AmberTools22, a collection of freely available programs mostly under the GPL license, and Amber22, which is centered around the pmemd simulation program, and which continues to be licensed as before, under a more restrictive license. Amber22 represents a significant change from the most recent previous version, Amber20. (We have moved to numbering Amber releases by the last two digits of the calendar year, so there are no odd-numbered versions.) Please see https://ambermd.org for an overview of the most important changes. AmberTools is a set of programs for biomolecular simulation and analysis. They are designed to work well with each other, and with the “regular” Amber suite of programs. You can perform many simulation tasks with AmberTools, and you can do more extensive simulations with the combination of AmberTools and Amber itself. Most components of AmberTools are released under the GNU General Public License (GPL). A few components are in the public domain or have other open-source licenses. See the README file for more information.
Author : David A. Case
Publisher : University of California, San Francisco
Page : 959 pages
File Size : 28,2 MB
Release : 2021-06-13
Category : Computers
ISBN :
Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. The term Amber is also used to refer to the empirical force fields that are implemented here. It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the codes are distributed under a license agreement. The Amber software suite is divided into two parts: AmberTools21, a collection of freely available programs mostly under the GPL license, and Amber20, which is centered around the pmemd simulation program, and which continues to be licensed as before, under a more restrictive license. Amber20 represents a significant change from the most recent previous version, Amber18. (We have moved to numbering Amber releases by the last two digits of the calendar year, so there are no odd-numbered versions.) Please see https://ambermd.org for an overview of the most important changes. AmberTools is a set of programs for biomolecular simulation and analysis. They are designed to work well with each other, and with the “regular” Amber suite of programs. You can perform many simulation tasks with AmberTools, and you can do more extensive simulations with the combination of AmberTools and Amber itself. Most components of AmberTools are released under the GNU General Public License (GPL). A few components are in the public domain or have other open-source licenses. See the README file for more information.
Author : Norma Aurea Rangel-Vázquez
Publisher : River Publishers
Page : 184 pages
File Size : 48,74 MB
Release : 2016-09-30
Category : Science
ISBN : 8793379854
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation
Author : Kiyoshi Nishikawa
Publisher : Springer Science & Business Media
Page : 574 pages
File Size : 12,58 MB
Release : 2012-12-12
Category : Science
ISBN : 9400752970
Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kanazawa, Japan, from September 11th to 17th, 2011. The volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts: I. Fundamental Theory II. Molecular Processes III. Molecular Structure IV. Molecular Properties V. Condensed Matter VI. Biosystems. Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.
Author : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 428 pages
File Size : 43,30 MB
Release : 2005-12-17
Category : Science
ISBN : 0470030054
Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
Author : N. N. Greenwood
Publisher : Elsevier
Page : 1365 pages
File Size : 42,11 MB
Release : 2012-12-02
Category : Science
ISBN : 0080501095
When this innovative textbook first appeared in 1984 it rapidly became a great success throughout the world and has already been translated into several European and Asian languages. Now the authors have completely revised and updated the text, including more than 2000 new literature references to work published since the first edition. No page has been left unaltered but the novel features which proved so attractive have been retained. The book presents a balanced, coherent and comprehensive account of the chemistry of the elements for both undergraduate and postgraduate students. This crucial central area of chemistry is full of ingenious experiments, intriguing compounds and exciting new discoveries. The authors specifically avoid the term `inorganic chemistry' since this evokes an outmoded view of chemistry which is no longer appropriate in the final decade of the 20th century. Accordingly, the book covers not only the 'inorganic' chemistry of the elements, but also analytical, theoretical, industrial, organometallic, bio-inorganic and other cognate areas of chemistry. The authors have broken with recent tradition in the teaching of their subject and adopted a new and highly successful approach based on descriptive chemistry. The chemistry of the elements is still discussed within the context of an underlying theoretical framework, giving cohesion and structure to the text, but at all times the chemical facts are emphasized. Students are invited to enter the exciting world of chemical phenomena with a sound knowledge and understanding of the subject, to approach experimentation with an open mind, and to assess observations reliably. This is a book that students will not only value during their formal education, but will keep and refer to throughout their careers as chemists. - Completely revised and updated - Unique approach to the subject - More comprehensive than competing titles
Author : Saman Alavi
Publisher : John Wiley & Sons
Page : 342 pages
File Size : 12,61 MB
Release : 2020-06-29
Category : Technology & Engineering
ISBN : 3527341056
Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Author : G.N. Pande
Publisher : CRC Press
Page : 691 pages
File Size : 50,47 MB
Release : 2020-12-17
Category : Science
ISBN : 1000100294
In this volume a number of developments on a variety of topics have been reported. These topics include: partially saturated soil; instabilities in soil behaviour; environmental geomechanics; parallel computing; and applications to tunnels, embankments, slopes, foundations and anchors.
