Variational Methods In Molecular Modeling

Author : Jianzhong Wu
Publisher : Springer
Page : 324 pages
File Size : 42,9 Mb
Release : 2016-12-17
Category : Science
ISBN : 9789811025020

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Variational Methods in Molecular Modeling by Jianzhong Wu Pdf

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.

Author : Ruhong Zhou
Publisher : CRC Press
Page : 392 pages
File Size : 51,5 Mb
Release : 2014-08-21
Category : Science
ISBN : 9781466562950

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Molecular Modeling at the Atomic Scale by Ruhong Zhou Pdf

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 : Andrei L. Tchougréeff
Publisher : Springer Science & Business Media
Page : 360 pages
File Size : 46,5 Mb
Release : 2008-08-01
Category : Science
ISBN : 9781402081897

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Hybrid Methods of Molecular Modeling by Andrei L. Tchougréeff Pdf

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 : Jonathan M. Goodman
Publisher : Unknown
Page : 244 pages
File Size : 47,6 Mb
Release : 1998
Category : Science
ISBN : UOM:39015047731545

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Chemical Applications of Molecular Modelling by Jonathan M. Goodman Pdf

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.

Author : Tamar Schlick
Publisher : Springer Science & Business Media
Page : 669 pages
File Size : 43,9 Mb
Release : 2013-04-18
Category : Science
ISBN : 9780387224640

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Molecular Modeling and Simulation by Tamar Schlick Pdf

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 : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 369 pages
File Size : 50,7 Mb
Release : 2011-08-17
Category : Science
ISBN : 9781119964810

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Molecular Modelling for Beginners by Alan Hinchliffe Pdf

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 : Andrew R. Leach
Publisher : Prentice Hall
Page : 638 pages
File Size : 42,9 Mb
Release : 1996
Category : Science
ISBN : UOM:39015055733078

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Molecular Modelling by Andrew R. Leach Pdf

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.

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 45,8 Mb
Release : 2008-06-13
Category : Science
ISBN : 9783540773023

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Author : Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta
Publisher : Springer Science & Business Media
Page : 596 pages
File Size : 40,7 Mb
Release : 2013-04-17
Category : Science
ISBN : 9789401707657

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Applying Molecular and Materials Modeling by Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta Pdf

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 : Peter Comba,Trevor W. Hambley
Publisher : Wiley-VCH
Page : 216 pages
File Size : 52,7 Mb
Release : 1995-09-13
Category : Science
ISBN : UOM:39015042030166

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Molecular Modeling of Inorganic Compounds by Peter Comba,Trevor W. Hambley Pdf

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

Author : Randall Q Snurr,Claire S. Adjiman,David A. Kofke
Publisher : Springer
Page : 168 pages
File Size : 47,6 Mb
Release : 2016-06-01
Category : Technology & Engineering
ISBN : 9789811011283

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Foundations of Molecular Modeling and Simulation by Randall Q Snurr,Claire S. Adjiman,David A. Kofke Pdf

This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Author : Leach
Publisher : Pearson Education India
Page : 788 pages
File Size : 46,6 Mb
Release : 2009-09
Category : Molecular structure
ISBN : 8131728609

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Molecular Modelling: Principles And Applications, 2/E by Leach Pdf

Author : Anton Amann,Jan C.A. Boeyens,W. Gans
Publisher : Springer Science & Business Media
Page : 247 pages
File Size : 47,6 Mb
Release : 2013-06-29
Category : Science
ISBN : 9781489902122

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Fundamental Principles of Molecular Modeling by Anton Amann,Jan C.A. Boeyens,W. Gans Pdf

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.

Author : Rafael Trindade Maia,Rômulo Maciel de Moraes Filho,Magnólia De Araújo Campos
Publisher : BoD – Books on Demand
Page : 147 pages
File Size : 40,6 Mb
Release : 2021-03-10
Category : Science
ISBN : 9781839628054

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Homology Molecular Modeling by Rafael Trindade Maia,Rômulo Maciel de Moraes Filho,Magnólia De Araújo Campos Pdf

Homology modeling is an extremely useful and versatile technique that is gaining more and more space and demand in research in computational and theoretical biology. This book, “Homology Molecular Modeling - Perspectives and Applications”, brings together unpublished chapters on this technique. In this book, 7 chapters are intimately related to the theme of molecular modeling, carefully selected and edited for academic and scientific readers. It is an indispensable read for anyone interested in the areas of bioinformatics and computational biology. Divided into 4 sections, the reader will have a didactic and comprehensive view of the theme, with updated and relevant concepts on the subject. This book was organized from researchers to researchers with the aim of spreading the fascinating area of molecular modeling by homology.

Author : Carlo Cercignani
Publisher : Cambridge University Press
Page : 348 pages
File Size : 40,7 Mb
Release : 2000-02-28
Category : Mathematics
ISBN : 0521659922

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Rarefied Gas Dynamics by Carlo Cercignani Pdf

The aim of this book is to present the concepts, methods and applications of kinetic theory to rarefied gas dynamics. After introducing the basic tools, problems in plane geometry are treated using approximation techniques (perturbation and numerical methods). These same techniques are later used to deal with two- and three-dimensional problems. The models include not only monatomic but also polyatomic gases, mixtures, chemical reactions. A special chapter is devoted to evaporation and condensation phenomena. Each section is accompanied by problems which are mainly intended to demonstrate the use of the material in the text and to outline additional subjects, results and equations. This will help ensure that the book can be used for a range of graduate courses in aerospace engineering or applied mathematics.