Computational Chemistry and Molecular Modeling

Computational Chemistry and Molecular Modeling

Author: K. I. Ramachandran

Publisher: Springer Science & Business Media

Published: 2008-05-20

Total Pages: 405

ISBN-13: 3540773045

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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.


Essentials of Computational Chemistry

Essentials of Computational Chemistry

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

Published: 2013-04-29

Total Pages: 624

ISBN-13: 1118712277

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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.


Molecular Modeling Basics

Molecular Modeling Basics

Author: Jan H. Jensen

Publisher: CRC Press

Published: 2010-04-26

Total Pages: 192

ISBN-13: 1420075276

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Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand


Introduction to Theoretical Organic Chemistry and Molecular Modelling

Introduction to Theoretical Organic Chemistry and Molecular Modelling

Author: William B. Smith

Publisher: Wiley-VCH

Published: 1996-07-11

Total Pages: 216

ISBN-13:

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"Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.


Computational Tools for Chemical Biology

Computational Tools for Chemical Biology

Author: Sonsoles Martín-Santamaría

Publisher: Royal Society of Chemistry

Published: 2017-11-01

Total Pages: 392

ISBN-13: 1782627006

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This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.


Reviews in Computational Chemistry, Volume 31

Reviews in Computational Chemistry, Volume 31

Author: Abby L. Parrill

Publisher: John Wiley & Sons

Published: 2018-11-06

Total Pages: 368

ISBN-13: 1119518024

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics


Computational Molecular Biology

Computational Molecular Biology

Author: J. Leszczynski

Publisher: Elsevier

Published: 1999-06-10

Total Pages: 663

ISBN-13: 008052964X

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This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.


Frontiers in Computational Chemistry

Frontiers in Computational Chemistry

Author: Zaheer Ul-Haq

Publisher: Bentham Science Publishers

Published: 2017-02-22

Total Pages: 372

ISBN-13: 1681081679

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Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.


Reviews in Computational Chemistry, Volume 5

Reviews in Computational Chemistry, Volume 5

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

Published: 2009-09-22

Total Pages: 482

ISBN-13: 0470126094

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Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt


Introduction to Computational Chemistry

Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

Published: 2016-12-14

Total Pages: 1056

ISBN-13: 1118825950

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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3