Introduction to Practice of Molecular Simulation Book

Introduction to Practice of Molecular Simulation


  • Author : Akira Satoh
  • Publisher : Elsevier
  • Release Date : 2010-12-17
  • Genre: Science
  • Pages : 330
  • ISBN 10 : 9780123851499

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Introduction to Practice of Molecular Simulation Book Description :

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

Molecular Simulations Book

Molecular Simulations


  • Author : Saman Alavi
  • Publisher : VCH
  • Release Date : 2020-06-03
  • Genre:
  • Pages : 344
  • ISBN 10 : 9783527341054

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Molecular Simulations Book Description :

Addressing the need of chemistry, biology and engineering students to understand and perform their own molecular simulations, the author introduces the fundamentals of molecular modeling for a broad, practice-oriented audience and presents versatile practical applications. The book presents a thorough overview of the underlying concepts.

An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation Book

An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation


  • Author : Gregory R. Bowman
  • Publisher : Springer Science & Business Media
  • Release Date : 2013-12-02
  • Genre: Science
  • Pages : 139
  • ISBN 10 : 9789400776067

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An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation Book Description :

The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.

Statistical Mechanics  Theory and Molecular Simulation Book
Score: 5
From 3 Ratings

Statistical Mechanics Theory and Molecular Simulation


  • Author : Mark Tuckerman
  • Publisher : OUP Oxford
  • Release Date : 2010-02-11
  • Genre: Science
  • Pages : 720
  • ISBN 10 : 0191523461

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Statistical Mechanics Theory and Molecular Simulation Book Description :

Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

Principles and Practices of Molecular Properties Book

Principles and Practices of Molecular Properties


  • Author : Patrick Norman
  • Publisher : John Wiley & Sons
  • Release Date : 2018-01-15
  • Genre: Technology & Engineering
  • Pages : 480
  • ISBN 10 : 9781118794814

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Principles and Practices of Molecular Properties Book Description :

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Understanding Molecular Simulation Book
Score: 4
From 3 Ratings

Understanding Molecular Simulation


  • Author : Daan Frenkel
  • Publisher : Elsevier
  • Release Date : 2001-10-19
  • Genre: Science
  • Pages : 664
  • ISBN 10 : 0080519989

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Understanding Molecular Simulation Book Description :

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Molecular Modeling Basics Book

Molecular Modeling Basics


  • Author : Jan H. Jensen
  • Publisher : CRC Press
  • Release Date : 2010-04-26
  • Genre: Science
  • Pages : 189
  • ISBN 10 : 9781420075274

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Molecular Modeling Basics Book Description :

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

Molecular Simulations Book

Molecular Simulations


  • Author : Saman Alavi
  • Publisher : John Wiley & Sons
  • Release Date : 2020-05-07
  • Genre: Technology & Engineering
  • Pages : 344
  • ISBN 10 : 9783527699537

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Molecular Simulations Book Description :

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 b

Introduction to Zeolite Science and Practice Book

Introduction to Zeolite Science and Practice


  • Author : E.M. Flanigen
  • Publisher : Elsevier
  • Release Date : 1991-02-05
  • Genre: Science
  • Pages : 753
  • ISBN 10 : 0080887112

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Introduction to Zeolite Science and Practice Book Description :

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.

Molecular Modelling for Beginners Book

Molecular Modelling for Beginners


  • Author : Alan Hinchliffe
  • Publisher : John Wiley & Sons
  • Release Date : 2011-08-17
  • Genre: Science
  • Pages : 428
  • ISBN 10 : 9781119964810

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Molecular Modelling for Beginners Book Description :

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

The Practice of Medicinal Chemistry Book

The Practice of Medicinal Chemistry


  • Author : Camille Georges Wermuth
  • Publisher : Elsevier
  • Release Date : 2015-07-01
  • Genre: Science
  • Pages : 902
  • ISBN 10 : 9780124172135

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The Practice of Medicinal Chemistry Book Description :

The Practice of Medicinal Chemistry, Fourth Edition provides a practical and comprehensive overview of the daily issues facing pharmaceutical researchers and chemists. In addition to its thorough treatment of basic medicinal chemistry principles, this updated edition has been revised to provide new and expanded coverage of the latest technologies and approaches in drug discovery. With topics like high content screening, scoring, docking, binding free energy calculations, polypharmacology, QSAR, chemical collections and databases, and much more, this book is the go-to reference for all academic and pharmaceutical researchers who need a complete understanding of medicinal chemistry and its application to drug discovery and development. Includes updated and expanded material on systems biology, chemogenomics, computer-aided drug design, and other important recent advances in the field Incorporates extensive color figures, case studies, and practical examples to help users gain a further understanding of key concepts Provides high-quality content in a comprehensive manner, including contributions from international chapter authors to illustrate the global nature of medicinal chemistry and drug development research An image bank is available for instructors at www.textbooks.elsevier.com

Introduction to Zeolite Science and Practice Book
Score: 4
From 3 Ratings

Introduction to Zeolite Science and Practice


  • Author : P.A. Jacobs
  • Publisher : Elsevier
  • Release Date : 2001-06-26
  • Genre: Science
  • Pages : 1078
  • ISBN 10 : 9780080534794

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Introduction to Zeolite Science and Practice Book Description :

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.

Computational Tools for Chemical Biology Book

Computational Tools for Chemical Biology


  • Author : Sonsoles Martín-Santamaría
  • Publisher : Royal Society of Chemistry
  • Release Date : 2017-11-01
  • Genre:
  • Pages : 378
  • ISBN 10 : 9781782627005

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Computational Tools for Chemical Biology Book Description :

Molecular Simulation on Cement Based Materials Book

Molecular Simulation on Cement Based Materials


  • Author : Dongshuai Hou
  • Publisher : Springer Nature
  • Release Date : 2019-11-18
  • Genre: Technology & Engineering
  • Pages : 197
  • ISBN 10 : 9789811387111

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Molecular Simulation on Cement Based Materials Book Description :

This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Molecular Modeling of Corrosion Processes Book

Molecular Modeling of Corrosion Processes


  • Author : Christopher D. Taylor
  • Publisher : John Wiley & Sons
  • Release Date : 2015-04-27
  • Genre: Science
  • Pages : 272
  • ISBN 10 : 9781118266151

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Molecular Modeling of Corrosion Processes Book Description :

Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future

Molecular Modeling of Inorganic Compounds Book

Molecular Modeling of Inorganic Compounds


  • Author : Peter Comba
  • Publisher : John Wiley & Sons
  • Release Date : 2009-07-10
  • Genre: Science
  • Pages : 344
  • ISBN 10 : 9783527628131

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Molecular Modeling of Inorganic Compounds Book Description :

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.

Biomolecular Simulations Book

Biomolecular Simulations


  • Author : Luca Monticelli
  • Publisher : Humana Press
  • Release Date : 2012-10-04
  • Genre: Science
  • Pages : 702
  • ISBN 10 : 1627030166

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Biomolecular Simulations Book Description :

Over the past 40 years the field of molecular simulations has evolved from picosecond studies of isolated macromolecules in vacuum to studies of complex, chemically heterogeneous biological systems consisting of millions of atoms, with the simulation time scales spanning up to milliseconds. In Biomolecular Simulations: Methods and Protocols, expert researchers illustrate many of the methods commonly used in molecular modelling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques. A selection of advanced techniques and recent methodological developments, which rarely find coverage in traditional textbooks, is also introduced. Written in the highly successful Methods in Molecular Biology series format, chapters include general introductions to well-established computational methodologies, applications to real-world biological systems, as well as practical tips and general protocols on carrying out biomolecular simulations. Special emphasis is placed on simulations of proteins, lipids, nucleic acids, and carbohydrates. Authoritative and practical, Biomolecular Simulations: Methods and Protocols seeks to aid scientists in further simulation studies of biological systems.

An Introduction to Molecular Dynamics Book

An Introduction to Molecular Dynamics


  • Author : Mark S. Kemp
  • Publisher : Nova Science Publishers
  • Release Date : 2019
  • Genre: Science
  • Pages : 184
  • ISBN 10 : 1536160555

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An Introduction to Molecular Dynamics Book Description :

"In the opening chapter of An Introduction to Molecular Dynamics, the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy"--

Introduction to Zeolite Molecular Sieves Book

Introduction to Zeolite Molecular Sieves


  • Author : Jiri Cejka
  • Publisher : Elsevier
  • Release Date : 2007-10-02
  • Genre: Science
  • Pages : 1094
  • ISBN 10 : 9780080550411

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Introduction to Zeolite Molecular Sieves Book Description :

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

An Introduction to Medicinal Chemistry Book

An Introduction to Medicinal Chemistry


  • Author : Graham L. Patrick
  • Publisher : Oxford University Press
  • Release Date : 2013-01-10
  • Genre: Medical
  • Pages : 789
  • ISBN 10 : 9780199697397

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An Introduction to Medicinal Chemistry Book Description :

This volume provides an introduction to medicinal chemistry. It covers basic principles and background, and describes the general tactics and strategies involved in developing an effective drug.