Molecular Modeling
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Molecular Modelling For Beginners
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Author : Alan Hinchliffe
language : en
Publisher: John Wiley & Sons
Release Date : 2005-12-17
Molecular Modelling For Beginners written by Alan Hinchliffe and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-12-17 with Science categories.
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.
Molecular Modeling
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Author : Hans-Dieter Höltje
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Molecular Modeling written by Hans-Dieter Höltje and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-07-11 with Science categories.
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!
Guidebook On Molecular Modeling In Drug Design
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Author : N. Claude Cohen
language : en
Publisher: Gulf Professional Publishing
Release Date : 1996-04-26
Guidebook On Molecular Modeling In Drug Design written by N. Claude Cohen and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-04-26 with Computers categories.
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).
Molecular Modeling For Students A Comprehensive Guide
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Author : Pasquale De Marco
language : en
Publisher: Pasquale De Marco
Release Date : 2025-04-26
Molecular Modeling For Students A Comprehensive Guide written by Pasquale De Marco and has been published by Pasquale De Marco this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-26 with Science categories.
Molecular modeling is a powerful tool that allows scientists to study the behavior of molecules at the atomic level. It is used in a wide variety of fields, including drug discovery, materials science, and biology. This book provides a comprehensive introduction to molecular modeling, covering all the essential concepts and techniques. It is written in a clear and concise style, with plenty of examples and illustrations to help readers understand the material. The book begins with an overview of the different types of molecular modeling methods, including molecular dynamics simulations, Monte Carlo simulations, and quantum mechanics calculations. It then goes on to discuss how to build and prepare molecular structures for simulations, how to run simulations, and how to analyze the results. The book also covers a wide range of applications of molecular modeling, including drug discovery, materials science, and biology. It shows how molecular modeling can be used to study the structure and function of proteins, design new drugs, and develop new materials. This book is an essential resource for anyone who wants to learn more about molecular modeling. It is suitable for students, researchers, and professionals in a wide range of fields. In this book, you will learn: * The basics of molecular modeling * How to build and prepare molecular structures for simulations * How to run molecular dynamics and Monte Carlo simulations * How to calculate free energies * How to use molecular modeling to study a wide range of problems in science and engineering By the end of this book, you will have a solid understanding of the principles of molecular modeling and how it can be used to study a wide range of problems in science and engineering. If you like this book, write a review on google books!
Molecular Modeling In Heavy Hydrocarbon Conversions
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Author : Michael T. Klein
language : en
Publisher: CRC Press
Release Date : 2005-09-28
Molecular Modeling In Heavy Hydrocarbon Conversions written by Michael T. Klein and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-09-28 with Science categories.
In the past two decades, new modeling efforts have gradually incorporated more molecular and structural detail in response to environmental and technical interests. Molecular Modeling in Heavy Hydrocarbon Conversions introduces a systematic molecule-based modeling approach with a system of chemical engineering software tools that can automate the e
Molecular Modeling Of Inorganic Compounds
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Author : Peter Comba
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Molecular Modeling Of Inorganic Compounds written by Peter Comba and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-07-11 with Science categories.
In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Molecular Modeling Theory
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Author : Randall T. Cygan
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Molecular Modeling Theory written by Randall T. Cygan and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.
Molecular Modeling And Multiscaling Issues For Electronic Material Applications
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Author : Nancy Iwamoto
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-18
Molecular Modeling And Multiscaling Issues For Electronic Material Applications written by Nancy Iwamoto and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-18 with Science categories.
Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.
Fundamental Principles Of Molecular Modeling
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Author : Anton Amann
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Fundamental Principles Of Molecular Modeling written by Anton Amann and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.
Molecular Modeling And Simulation Of Hydrogen Bonding Pure Fluids And Mixtures
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Author : Thorsten Schnabel
language : en
Publisher: Logos Verlag Berlin GmbH
Release Date : 2008
Molecular Modeling And Simulation Of Hydrogen Bonding Pure Fluids And Mixtures written by Thorsten Schnabel and has been published by Logos Verlag Berlin GmbH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.