Hybrid Methods Of Molecular Modeling PDF Download
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| Author | : Andrei L. Tchougréeff |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 360 |
| Release | : 2008-08-01 |
| Genre | : Science |
| ISBN | : 1402081898 |
Download Hybrid Methods of Molecular Modeling Book in PDF, ePub and Kindle
This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.
| Author | : Phillip Westmoreland |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 58 |
| Release | : 2002-10-31 |
| Genre | : Science |
| ISBN | : 9781402009068 |
Download Applying Molecular and Materials Modeling Book in PDF, ePub and Kindle
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
| Author | : Haruki Nakamura |
| Publisher | : Springer |
| Total Pages | : 272 |
| Release | : 2019-01-08 |
| Genre | : Science |
| ISBN | : 9811322007 |
Download Integrative Structural Biology with Hybrid Methods Book in PDF, ePub and Kindle
This book presents a new emerging concept of "Integrative Structural Biology". It covers current trends of the molecular and cellular structural biology, providing new methods to observe, validate, and keep the structural models of the large cellular machines with recent scientific results. Structures of very large macromolecular machines in cells are being determined by combining observations from complementary experimental methods. Thus, this volume presents the each methods such as X-ray crystallography, NMR spectroscopy, 3DEM, small-angle scattering (SAS), FRET, crosslinking, and enables the readers to understand the hybrid methods. This book discusses how those integrative models should be represented, validated and archived. A unique highlight of this book is discussion of the data validation and archive, which are big problems in this filed along with the progress of this field. The researchers in biology will be interested in this book as a guide book for learning the current structure biology, but also those in structure biology may use this book as a comprehensive reference to cover broad topics.
| Author | : Ruhong Zhou |
| Publisher | : CRC Press |
| Total Pages | : 392 |
| Release | : 2014-08-21 |
| Genre | : Science |
| ISBN | : 1466562951 |
Download Molecular Modeling at the Atomic Scale Book in PDF, ePub and Kindle
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.
| Author | : Tamar Schlick |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 669 |
| Release | : 2013-04-18 |
| Genre | : Science |
| ISBN | : 0387224645 |
Download Molecular Modeling and Simulation Book in PDF, ePub and Kindle
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 | : Martin J. Field |
| Publisher | : Cambridge University Press |
| Total Pages | : 294 |
| Release | : 2007-07-19 |
| Genre | : Science |
| ISBN | : 1139465813 |
Download A Practical Introduction to the Simulation of Molecular Systems Book in PDF, ePub and Kindle
Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
| Author | : Alan Hinchliffe |
| Publisher | : John Wiley & Sons |
| Total Pages | : 369 |
| Release | : 2011-08-17 |
| Genre | : Science |
| ISBN | : 1119964814 |
Download Molecular Modelling for Beginners Book in PDF, ePub and Kindle
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 | : James D. Kubicki |
| Publisher | : John Wiley & Sons |
| Total Pages | : 440 |
| Release | : 2016-07-22 |
| Genre | : Science |
| ISBN | : 1118845161 |
Download Molecular Modeling of Geochemical Reactions Book in PDF, ePub and Kindle
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
| Author | : Hans-Dieter Höltje |
| Publisher | : John Wiley & Sons |
| Total Pages | : 206 |
| Release | : 2008-07-11 |
| Genre | : Science |
| ISBN | : 3527614761 |
Download Molecular Modeling Book in PDF, ePub and Kindle
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 | : Nancy Iwamoto |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 260 |
| Release | : 2011-12-29 |
| Genre | : Technology & Engineering |
| ISBN | : 1461417279 |
Download Molecular Modeling and Multiscaling Issues for Electronic Material Applications Book in PDF, ePub and Kindle
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.
