Variational Methods in Molecular Modeling

Variational Methods in Molecular Modeling PDF

Author: Jianzhong Wu

Publisher: Springer

Published: 2016-12-17

Total Pages: 324

ISBN-13: 9811025029

DOWNLOAD EBOOK →

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

Molecular Modeling at the Atomic Scale PDF

Author: Ruhong Zhou

Publisher: CRC Press

Published: 2014-08-21

Total Pages: 392

ISBN-13: 1466562951

DOWNLOAD EBOOK →

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.

Molecular Modelling for Beginners

Molecular Modelling for Beginners PDF

Author: Alan Hinchliffe

Publisher: John Wiley & Sons

Published: 2011-08-17

Total Pages: 369

ISBN-13: 1119964814

DOWNLOAD EBOOK →

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 and Simulation

Molecular Modeling and Simulation PDF

Author: Tamar Schlick

Publisher: Springer Science & Business Media

Published: 2013-04-18

Total Pages: 669

ISBN-13: 0387224645

DOWNLOAD EBOOK →

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

Hybrid Methods of Molecular Modeling

Hybrid Methods of Molecular Modeling PDF

Author: Andrei L. Tchougréeff

Publisher: Springer Science & Business Media

Published: 2008-08-01

Total Pages: 360

ISBN-13: 1402081898

DOWNLOAD EBOOK →

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.

Chemical Applications of Molecular Modelling

Chemical Applications of Molecular Modelling PDF

Author: Jonathan M. Goodman

Publisher:

Published: 1998

Total Pages: 244

ISBN-13:

DOWNLOAD EBOOK →

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 Modelling

Molecular Modelling PDF

Author: Andrew R. Leach

Publisher: Prentice Hall

Published: 1996

Total Pages: 638

ISBN-13:

DOWNLOAD EBOOK →

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.

Computational Chemistry and Molecular Modeling

Computational Chemistry and Molecular Modeling PDF

Author: K. I. Ramachandran

Publisher: Springer Science & Business Media

Published: 2008-06-13

Total Pages: 405

ISBN-13: 3540773029

DOWNLOAD EBOOK →

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.

Applying Molecular and Materials Modeling

Applying Molecular and Materials Modeling PDF

Author: Phillip R. Westmoreland

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 596

ISBN-13: 9401707650

DOWNLOAD EBOOK →

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 Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds PDF

Author: Peter Comba

Publisher: Wiley-VCH

Published: 1995-09-13

Total Pages: 216

ISBN-13:

DOWNLOAD EBOOK →

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