Molecular Modeling Basics PDF Download

Author: Jan H. Jensen
Publisher: CRC Press
ISBN: 1420075276
Category : Science
Languages : en
Pages : 192

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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

Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661

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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.

Author: Dimitrios Vlachakis
Publisher: Lulu.com
ISBN: 0615176062
Category : Science
Languages : en
Pages : 160

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Book Description
A brief introduction to the basic knowledge underlying modern molecular modelling

Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 0387224645
Category : Science
Languages : en
Pages : 669

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Book Description
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

Author: Ihsan Boustani
Publisher: Springer Nature
ISBN: 3030327264
Category : Technology & Engineering
Languages : en
Pages : 598

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Book Description
This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.

Author: Alan Hinchliffe
Publisher: John Wiley & Sons
ISBN: 1119964814
Category : Science
Languages : en
Pages : 369

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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.

Author: Hans-Dieter Höltje
Publisher: John Wiley & Sons
ISBN: 3527614761
Category : Science
Languages : de
Pages : 206

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Book Description
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!

Author: Alan Hinchliffe
Publisher: John Wiley & Sons
ISBN: 0470030054
Category : Science
Languages : en
Pages : 428

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Book Description
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: K Anand Solomon
Publisher: MJP Publisher
ISBN:
Category : Science
Languages : en
Pages : 242

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Book Description
Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Author: Penny Govender
Publisher: CRC Press
ISBN: 1000452301
Category : Medical
Languages : en
Pages : 177

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Book Description
For many years, the chemistry of vitamin B12 and its derivatives has been investigated for their inherent eco-friendly and nontoxic nature. This vitamin, also known as cobalamin, is an organic complex that contains a cobalt ion in its structure. Its derivatives are vital bio-inorganic cofactors and possess complex and rich photolytic properties, facilitated by their excited states. This book compiles and details cutting-edge research in the application of vitamin B12 as an environmentally benign catalyst for several organic reactions. It discusses the recent advances and current understanding of the photolytic properties of vitamin B12 derivatives from the perspective of the density functional theory (DFT). The book is of interest for anyone involved in nanotechnology, macromolecular science, cancer, and drug-delivery research.