Variational Methods In Molecular Modeling
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Variational Methods In Molecular Modeling
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Author : Jianzhong Wu
language : en
Publisher: Springer
Release Date : 2016-12-17
Variational Methods In Molecular Modeling written by Jianzhong Wu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-17 with Science categories.
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Molecular Modeling At The Atomic Scale
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Author : Ruhong Zhou
language : en
Publisher: CRC Press
Release Date : 2014-08-21
Molecular Modeling At The Atomic Scale written by Ruhong Zhou and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-21 with Science categories.
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.
Chemical Applications Of Molecular Modelling
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Author : Jonathan M. Goodman
language : en
Publisher:
Release Date : 1998
Chemical Applications Of Molecular Modelling written by Jonathan M. Goodman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
This book explores the molecular modeling, enabling the nonspecialist to appreciate the power as well as the limitations of the computational tools available and giving a background to the methods used and how they were developed. It also provides examples of how molecular modeling has been used to address chemical questions commonly asked by the experimental chemist, and includes practical examples and case studies. 143 illus.
Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation written by Tamar Schlick 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 2013-04-18 with Science categories.
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
Molecular Modelling
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Author : Andrew R. Leach
language : en
Publisher: Prentice Hall
Release Date : 1996
Molecular Modelling written by Andrew R. Leach and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.
Hybrid Methods Of Molecular Modeling
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Author : Andrei L. Tchougréeff
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-08-01
Hybrid Methods Of Molecular Modeling written by Andrei L. Tchougréeff 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 2008-08-01 with Science categories.
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.
Molecular Modelling For Beginners
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Author : Alan Hinchliffe
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-17
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 2011-08-17 with Science categories.
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.
Molecular Modeling Of Inorganic Compounds
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Author : Peter Comba
language : en
Publisher: Wiley-VCH
Release Date : 1995-09-13
Molecular Modeling Of Inorganic Compounds written by Peter Comba and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-09-13 with Science categories.
An introduction to the field of molecular modelling of inorganic compounds, which should be of interest to medicinal, inorganic, co-ordination and theoretical chemists. The book provides reliable calculations of stereo-selective interactions of metal complexes with biomolecules
Applying Molecular And Materials Modeling
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Author : Phillip R. Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Applying Molecular And Materials Modeling written by Phillip R. Westmoreland 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 2013-04-17 with Science categories.
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.
Molecular Modelling Principles And Applications 2 E
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Author : Leach
language : en
Publisher: Pearson Education India
Release Date : 2009-09
Molecular Modelling Principles And Applications 2 E written by Leach and has been published by Pearson Education India this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09 with Molecular structure categories.