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 | : 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 | : Fabian Mohr |
| Publisher | : John Wiley & Sons |
| Total Pages | : 425 |
| Release | : 2009-04-20 |
| Genre | : Science |
| ISBN | : 3527320865 |
Download Gold Chemistry Book in PDF, ePub and Kindle
Written by world-class authors, this most recent major book on the topic highlights new and current trends as well as future directions. It is comprehensive in its scope, covering all aspects of gold chemistry -- from homogeneous to heterogeneous catalysis, from supramolecular assemblies to sensors and medicinal applications. The result is an invaluable work for both organic and inorganic chemists working in universities and industry, as well as material scientists.
| Author | : Phillip R. Westmoreland |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 596 |
| Release | : 2013-04-17 |
| Genre | : Science |
| ISBN | : 9401707650 |
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 | : Slavica Jonic |
| Publisher | : Frontiers Media SA |
| Total Pages | : 128 |
| Release | : 2019-01-24 |
| Genre | : |
| ISBN | : 2889456994 |
Download Hybrid Biomolecular Modeling Book in PDF, ePub and Kindle
Models of biomolecular structure and dynamics are often obtained by combining simulation or prediction approaches (e.g., comparative modeling, Molecular Dynamics (MD) simulations, Normal Mode Analysis (NMA), etc.) with experimental approaches (e.g., Nuclear Magnetic Resonance (NMR), X-ray crystallography, Small-Angle X-ray Scattering (SAXS), Electron Microscopy (EM), etc.). Such hybrid modeling extends the capabilities of experimental techniques, by enriching structural information and facilitating dynamics studies of biomolecules. This eBook contains articles on methodological developments, applications, and challenges of hybrid biomolecular modeling that have been collected in the framework of the Frontiers Research Topic entitled “Hybrid Biomolecular Modeling”.
| Author | : Ruhong Zhou |
| Publisher | : CRC Press |
| Total Pages | : 384 |
| Release | : 2014-08-21 |
| Genre | : Science |
| ISBN | : 146656296X |
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.
| 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 | : 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 | : 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.
