Introduction To Practice Of Molecular Simulation

✏Book Title : Introduction to Practice of Molecular Simulation
✏Author : Akira Satoh
✏Publisher : Elsevier
✏Release Date : 2010-12-17
✏Pages : 330
✏ISBN : 9780123851499
✏Available Language : English, Spanish, And French

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✏Introduction to Practice of Molecular Simulation Book Summary : This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them

✏Book Title : Molecular Simulations
✏Author : Saman Alavi
✏Publisher : John Wiley & Sons
✏Release Date : 2020-05-07
✏Pages : 344
✏ISBN : 9783527699537
✏Available Language : English, Spanish, And French

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✏Molecular Simulations Book Summary : 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.

✏Book Title : Introduction to Zeolite Science and Practice
✏Author : E.M. Flanigen
✏Publisher : Elsevier
✏Release Date : 1991-02-05
✏Pages : 753
✏ISBN : 0080887112
✏Available Language : English, Spanish, And French

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✏Introduction to Zeolite Science and Practice Book Summary : Zeolites and related molecular sieves have quickly become important pathways to new opportunities in the fields of oil processing and petrochemical synthesis. The signs of intense activity in both industry and academia are evident: burgeoning papers and patent applications; increasing numbers of industrial zeolite-based processes and their rapid expansion into organic chemicals manufacturing; recent progress in zeolite accessibility range, matrix behaviour, lattice components and satellite structures; and the recognition that zeolites, which are stable and can be regenerated, may be incorporated into new, environmentally friendly processes. This volume offers a thorough, up-to-date introduction to zeolites and such related materials as crystalline aluminium phosphates and clays. Its 16 chapters, each written by specialists, provide detailed treatments of zeolite theory (including a review of major developments), zeolite laboratory and research practice, and zeolite industry applications. Students and individuals entering the field will find Introduction to Zeolite Science and Practice a thorough guidebook. Experienced researchers will appreciate its in-depth coverage of the zeolite spectrum, including the latest views on zeolite structure, characterization and applications.

✏Book Title : Introduction to Zeolite Science and Practice
✏Author : P.A. Jacobs
✏Publisher : Elsevier
✏Release Date : 2001-06-26
✏Pages : 1078
✏ISBN : 9780080534794
✏Available Language : English, Spanish, And French

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✏Introduction to Zeolite Science and Practice Book Summary : In view of the substantial progress made in the last decade in the fields of zeolites and related materials it was decided to go for an extended 2nd Edition of "Introduction to Zeolite Science and Practice". Unfortunately - as often is the case - this process took more time than expected by the Editors. In the mean time some new texts on zeolites were issued. Nevertheless, the combination of data, discussion and dedication provided by the present book is a unique coverage of the field, in the opinion of the Editors. In the present Edition the number of chapters rose from 16-22. The contributions can be divided into three categories: updated chapters by the original authors, updated chapters by an expanded or new team of authors and completely new chapters. This 2nd Edition also contains new chapters on "Zeolite-based supramolecular assemblies" (by Dirk De Vos and Pierre Jacobs, experts in this area) and on "The use of bulky probe molecules" (by Paul Kunkeler, Roger Downing and one of the Editors). Finally, the super large pore zeolites and the fast growing area of ordered mesoporous materials are dealt with by Eelco Vogt, Charlie Kresge and and Jim Vartuli. The latter two authors belong to the discoverers of the M41S family of mesoporous materials.

✏Book Title : Introduction to Zeolite Molecular Sieves
✏Author : Jiri Cejka
✏Publisher : Elsevier
✏Release Date : 2007-10-02
✏Pages : 1094
✏ISBN : 9780080550411
✏Available Language : English, Spanish, And French

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✏Introduction to Zeolite Molecular Sieves Book Summary : Introduction to Zeolite Molecular Sieves, 3rd Edition presents a collection of the most important results and ideas in the field of molecular sieve chemistry and technology, the most important experimental techniques related to the research activities in molecular sieves, and identifies new areas of molecular sieve chemistry. Chapters start at a reasonably simple entry level, but also covers the present state-of-the-art in the field. Topics covered include structure, synthesis, characterization, ion exchange, adsorption, diffusion, separations, and natural zeolites. * 6 years since the last edtion this book brings together the rapid development within the field of molecular sieve chemistry and applications * Accessible to newcomers to the field, also containing valuable information for experienced researchers * 27 chapters written by renowned scientists in their field, including updates on some 2nd edition chapters

✏Book Title : Molecular Modeling of Inorganic Compounds
✏Author : Peter Comba
✏Publisher : John Wiley & Sons
✏Release Date : 2009-07-10
✏Pages : 344
✏ISBN : 9783527628131
✏Available Language : English, Spanish, And French

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✏Molecular Modeling of Inorganic Compounds Book Summary : After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

✏Book Title : Molecular Materials with Specific Interactions Modeling and Design
✏Author : W. Andrzej Sokalski
✏Publisher : Springer Science & Business Media
✏Release Date : 2007-05-06
✏Pages : 597
✏ISBN : 9781402053726
✏Available Language : English, Spanish, And French

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✏Molecular Materials with Specific Interactions Modeling and Design Book Summary : Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

✏Book Title : Guidebook on Molecular Modeling in Drug Design
✏Author : N. Claude Cohen
✏Publisher : Gulf Professional Publishing
✏Release Date : 1996-05-10
✏Pages : 361
✏ISBN : 012178245X
✏Available Language : English, Spanish, And French

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✏Guidebook on Molecular Modeling in Drug Design Book Summary : 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).

✏Book Title : Many Electron Approaches in Physics Chemistry and Mathematics
✏Author : Volker Bach
✏Publisher : Springer
✏Release Date : 2014-07-01
✏Pages : 417
✏ISBN : 9783319063799
✏Available Language : English, Spanish, And French

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✏Many Electron Approaches in Physics Chemistry and Mathematics Book Summary : This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.

✏Book Title : The Art of Molecular Dynamics Simulation
✏Author : D. C. Rapaport
✏Publisher : Cambridge University Press
✏Release Date : 2004-04
✏Pages : 549
✏ISBN : 0521825687
✏Available Language : English, Spanish, And French

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✏The Art of Molecular Dynamics Simulation Book Summary : First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

✏Book Title : Effects of Radiation on Materials
✏Author : Stan T. Rosinski
✏Publisher : ASTM International
✏Release Date : 2001
✏Pages : 879
✏ISBN : 0803128789
✏Available Language : English, Spanish, And French

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✏Effects of Radiation on Materials Book Summary :

✏Book Title : Workshop on Molecular Dynamics on Parallel Computers
✏Author : Rdiger Esser
✏Publisher : World Scientific
✏Release Date : 2000
✏Pages : 379
✏ISBN : 9810242328
✏Available Language : English, Spanish, And French

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✏Workshop on Molecular Dynamics on Parallel Computers Book Summary : Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.

✏Book Title : Molecular Dynamics Simulations of Soot Particle Nucleation
✏Author : Charles Andrew Schuetz
✏Publisher :
✏Release Date : 2004
✏Pages : 464
✏ISBN : UCAL:C3490541
✏Available Language : English, Spanish, And French

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✏Molecular Dynamics Simulations of Soot Particle Nucleation Book Summary :

✏Book Title : Molecular Dynamics
✏Author : Perla Balbuena
✏Publisher : Elsevier
✏Release Date : 1999-04-22
✏Pages : 945
✏ISBN : 0080536840
✏Available Language : English, Spanish, And French

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✏Molecular Dynamics Book Summary : The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

✏Book Title : Introduction to Lattice Dynamics
✏Author : Martin T. Dove
✏Publisher : Cambridge University Press
✏Release Date : 1993-10-21
✏Pages : 258
✏ISBN : 0521392934
✏Available Language : English, Spanish, And French

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✏Introduction to Lattice Dynamics Book Summary : The vibrations of atoms inside crystals - lattice dynamics - is basic to many fields of study in the solid-state and mineral sciences. This book provides a self-contained text that introduces the subject from a basic level and then takes the reader through applications of the theory.

✏Book Title : IUTAM Symposium on Mechanical Behavior and Micro Mechanics of Nanostructured Materials
✏Author : Y.L. Bai
✏Publisher : Springer Science & Business Media
✏Release Date : 2007-04-05
✏Pages : 261
✏ISBN : 9781402056246
✏Available Language : English, Spanish, And French

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✏IUTAM Symposium on Mechanical Behavior and Micro Mechanics of Nanostructured Materials Book Summary : This volume contains the proceedings of the IUTAM Symposium on Mechanical Behavior and Micro-mechanics of Nanostructured Materials, held in Beijing on June 27-30, 2005. The proceedings consist of approximately 30 presentations. Nano-scale, micro-scale, theoretical, experimental and numerical aspects of the subjects are covered. A wide scope of research and progress are displayed. This is the first work in print on this particular subject.

✏Book Title : Polymer Synthesis Theory and Practice
✏Author : Dietrich Braun
✏Publisher : Springer Science & Business Media
✏Release Date : 2001
✏Pages : 333
✏ISBN : 3540416978
✏Available Language : English, Spanish, And French

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✏Polymer Synthesis Theory and Practice Book Summary : This Laboratory Manual contains detailed descriptions for the synthesis and characterization of macromolecules. 110 elaborated examples (descriptions of experiments) plus sufficient theoretical explanations enable the reader to learn about the syntheses, modification, characterization and properties of polymers including recent developments. All experiments can be conducted with adequate laboratory equipment. Suitable for students in organic and polymer chemistry as well as for chemists in industry who want to acquaint themselves with the theoretical and practical aspects of macromolecular chemistry.

✏Book Title : Hydration Processes in Biology
✏Author : Marie-Claire Bellissent-Funel
✏Publisher : IOS Press
✏Release Date : 1999
✏Pages : 430
✏ISBN : 9051994397
✏Available Language : English, Spanish, And French

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✏Hydration Processes in Biology Book Summary : The interaction of water at organic surfaces or interfaces is of fundamental and technological interest and importance in chemistry, physics and biology. Progress towards an in-depth, molecular interpretation of the structure and dynamics of interfacial water needs a range of novel experimental and simulation techniques. We are now reaching the stage at which we understand, at the molecular level, the mutual perturbation at a macromolecule/water interface. The aims of this book are to provide with a comprehensive background to the properties of bulk water at the microscopic level and with a substantial account of the theoretical and experimental contributions which have been done to understand the role of water in various systems from some model systems to the more complex ones such as the biological systems.

✏Book Title : Parallel and Distributed Scientific and Engineering Computing
✏Author : Yi Pan
✏Publisher : Nova Publishers
✏Release Date : 2004
✏Pages : 223
✏ISBN : 1590339568
✏Available Language : English, Spanish, And French

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✏Parallel and Distributed Scientific and Engineering Computing Book Summary : In the not too distant future, every researcher and professional in science and engineering fields will have to understand parallel and distributed computing. With hyperthreading in Intel processors, hypertransport links in AMD processors, multi-core silicon in today's high-end microprocessors from IBM and emerging cluster and grid computing, parallel and distributed computers have moved into the mainstream of computing. To fully exploit these advances in computer architectures, researchers and professionals must start to design parallel or distributed software, systems and algorithms for their scientific and engineering applications. Parallel and distributed scientific and engineering computing has become a key technology which will play an important part in determining, or at least shaping, future research and development activities in many academic and industrial branches. This book reports on the recent important advances in the area of parallel and distributed computing for science and engineering applications. Included in the book are selected papers from prestigious workshops such as PACT-SHPSEC, IPDPS-PDSECA and ICPP-HPSECA together with some invited papers from prominent researchers around the world. The book is basically divided into five main sections. These chapters not only provide novel ideas, new experimental results and handful experience in this field, but also stimulate the future research activities in the area of parallel and distributed computing for science and engineering applications.

✏Book Title : Nanopores for Bioanalytical Applications
✏Author : Joshua Edel
✏Publisher : Royal Society of Chemistry
✏Release Date : 2012
✏Pages : 111
✏ISBN : 9781849734165
✏Available Language : English, Spanish, And French

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✏Nanopores for Bioanalytical Applications Book Summary : Bioanalytical applications in nanopores are an exciting field of research which have seen rapid development over the last ten plus years. This book focuses uniquely on this research area providing an insight from the world leading experts in the area. Based on the proceedings of the 1st International Conference on Nanopores for Bioanalytical Applications (Lanzarote, 2012), it will provide a snapshot of this exciting field for the nanopores community. It describes the latest experimental and fabrication protocols necessary to carry out nanopore-based experiments and covers a wide variety of topics. These include: biological pores, solid state pores, hybrid structures, fundamental aspects, work on the underlying (bio)physics and applications in biosensing and DNA sequencing. The multidisciplinary approach to this topic makes the book suitable for readers in both academia and industry.

✏Book Title : Biologically Active Peptides
✏Author : David B. Weiner
✏Publisher : CRC Press
✏Release Date : 1993-11-04
✏Pages : 374
✏ISBN : 0877629358
✏Available Language : English, Spanish, And French

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✏Biologically Active Peptides Book Summary : Investigation into basic and advanced peptide design, synthesis, evaluation and utilization. New therapeutic approaches from experimental systems.

✏Book Title : Biomimetic Approaches in Engineering Practice
✏Author : Stanislav Kolisnychenko
✏Publisher : Trans Tech Publications Ltd
✏Release Date : 2018-06-18
✏Pages : 1852
✏ISBN : 9783035734454
✏Available Language : English, Spanish, And French

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✏Biomimetic Approaches in Engineering Practice Book Summary : Presented for your attention the special collection “Biomimetic Approaches in Engineering Practice” consists of papers published by Trans Tech Publications Inc. from 2010 up to 2016 and covers a wide range of engineering solutions in the fields of mechanical engineering, materials science, mechatronics, robotics, and architecture, where the principles of bionics were used in the design and research process.

✏Book Title : Introduction to Theoretical Organic Chemistry and Molecular Modelling
✏Author : William B. Smith
✏Publisher : Wiley-VCH
✏Release Date : 1996-07-11
✏Pages : 208
✏ISBN : 0471186430
✏Available Language : English, Spanish, And French

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✏Introduction to Theoretical Organic Chemistry and Molecular Modelling Book Summary : "Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

✏Book Title : Mine Safety and Efficient Exploitation Facing Challenges of the 21st Century
✏Author : Liu Zegong
✏Publisher : CRC Press
✏Release Date : 2010-10-18
✏Pages : 300
✏ISBN : 9780203093337
✏Available Language : English, Spanish, And French

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✏Mine Safety and Efficient Exploitation Facing Challenges of the 21st Century Book Summary : The International Mining Forum is a meeting of scientists and professionals for exchanging new ideas and experiences, evaluate previously implemented solutions, and discuss fresh ideas that might change the mining industry’s image. In recent years theory and technology in mine safety and efficient exploitation has made considerable progress in China, Poland and other countries, due to the introduction of many new theories and technologies. The International Mining Forum 2010, jointly organized by Anhui University of Science and Technology (China), AGH University of Science and Technology (Poland) and Mineral and Energy Economy Research Institute of the Polish Academy of Sciences (Poland), has provided experts all over the world with an opportunity and platform to exchange information and ideas. Purpose of the forum was to promote research and development of mine safety, efficient exploitation theory and provide theoretical and technical support for mine safety improvement. This book is addressed to researchers and professionals who work in the fields of underground mining technology, rock engineering or mine management.

✏Book Title : Molecular and Nano Electronics Analysis Design and Simulation
✏Author : Jorge M. Seminario
✏Publisher : Elsevier
✏Release Date : 2006-10-24
✏Pages : 292
✏ISBN : 0080465838
✏Available Language : English, Spanish, And French

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✏Molecular and Nano Electronics Analysis Design and Simulation Book Summary : The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds. * Provides a theory-guided approach to the design of molecular and nano-electronics * Includes solutions for researchers working in this area * Contributions from some of the most active researchers in the field of nano-electronics

✏Book Title : An Introduction to Computational Physics
✏Author : Tao Pang
✏Publisher : Cambridge University Press
✏Release Date : 2006-01-19
✏Pages : 385
✏ISBN : 0521825695
✏Available Language : English, Spanish, And French

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✏An Introduction to Computational Physics Book Summary : This advanced textbook provides an introduction to the basic methods of computational physics.

✏Book Title : Molecular Imaging Computer Reconstruction and Practice
✏Author : Yves Lemoigne
✏Publisher : Springer Science & Business Media
✏Release Date : 2008-09-02
✏Pages : 288
✏ISBN : 9781402087523
✏Available Language : English, Spanish, And French

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✏Molecular Imaging Computer Reconstruction and Practice Book Summary : This book reports the majority of lectures given during the NATO Advanced Study Institute ASI-982440, which was held at the European Scienti?c Institute of Archamps (ESI, Archamps – France) from November 9 to November 21, 2006. The ASI course was structured in two parts, the ?rst was dedicated to individual imaging techniques while the second is the object of this volume and focused on data modelling and processing and on image archiving and distribution. Courses devoted to nuclear medicine and digital imaging techniques are collected in a c- plementary volume of NATO Science Series entitled “Physics for Medical Imaging Applications” (ISBN 978-1-4020-5650-5). Every year in autumn ESI organises the European School of Medical Physics, which covers a large spectrum of topics ranging from Medical Imaging to Rad- therapy, over a period of ?ve weeks. Thanks to the Cooperative Science and Te- nology sub-programme of the NATO Science Division, weeks two and three were replaced this year by the ASI course dedicated to “Molecular Imaging from Physical Principles to Computer Reconstruction and Practice”. This allowed the participation ofexpertsandstudentsfrom20differentcountries,withdiverseculturalbackground and professional experience (Africa, America, Asia, and Europe). A further positive outcome of NATO ASI participation is the publication of this book, which contains the lectures series contributed by speakers during the second week of the ASI.

✏Book Title : Development of Special Molecular Dynamics Based Methods to Accelerate Sampling of Important Protein Motions
✏Author : Li Su
✏Publisher :
✏Release Date : 2009
✏Pages : 298
✏ISBN : MSU:31293030631547
✏Available Language : English, Spanish, And French

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✏Development of Special Molecular Dynamics Based Methods to Accelerate Sampling of Important Protein Motions Book Summary :

✏Book Title : Advances in Catalysis
✏Author :
✏Publisher : Elsevier
✏Release Date : 2006-02-10
✏Pages : 326
✏ISBN : 0080462189
✏Available Language : English, Spanish, And French

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✏Advances in Catalysis Book Summary : Catalysis is the acceleration of a chemical reaction by a catalyst, a substance that notably affects the rate of a chemical reaction without itself being consumed or altered. Since 1948, Advances in Catalysis has filled the gap between the papers that report on and the textbooks that teach in the diverse areas of catalysis research. The editors of and contributors to Advances in Catalysis are dedicated to recording progress in this area. Volume 49 reviews the directed evolution of enantioselective enzymes as catalysts for organic synthesis; dendrimers in catalysis and catalysis in ionic liquids; and the optimization of alkaline earth metal oxide and hydroxide catalysts for base-catalyzed reactions. Provides a comprehensive review of all aspects of catalytic research Contains in-depth, critical, state-of-the-art reports An indispensable source for researchers in academia and industry

✏Book Title : New Algorithms for Macromolecular Simulation
✏Author : Benedict Leimkuhler
✏Publisher : Springer Science & Business Media
✏Release Date : 2006-03-22
✏Pages : 367
✏ISBN : 9783540316183
✏Available Language : English, Spanish, And French

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✏New Algorithms for Macromolecular Simulation Book Summary : Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.