Encyclopedia Of Computational Chemistry And Biochemistry And Molecular Chemistry

Local and global approaches covers recent developments in optimization techniques for addressing several computational chemistry and biochemistry and biology problems. The topics covered in this textbook include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking.

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.

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

Easy access to information on all aspects of molecular computations Order the six-volume set today and benefit from the special introductory price – full details below Computational Molecular Science is the successor of the highly acclaimed Encyclopedia of Computational Chemistry, which was published by Wiley in 1998, and is the ultimate resource on all aspects of computational chemistry and its applications in chemistry, biology and materials science. Capturing the interdisciplinary flavour of the field, authors address key topics from differing perspectives such as chemistry, biology and materials science. In order to make the material accessible to students, practitioners and researchers alike the content is presented at different depths and levels in a range of article types: Overviews provide broad and non-technical treatment of important topics at an accessible level Key areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced students Focus Articles present short, technical contributions describing specific real-world issues, e.g. implementations etc. Software Reviews feature specific software packages of high utility in the field, with an emphasis on their capabilities and implementation rather than methodology Opinions present individual perspectives from thought leaders in the field A special focus has been placed on computations and modeling of relevant biomolecules which are essential to new developments in medicinal chemistry. Covering all areas relevant to the understanding of computational molecular methods the content is structured in the following sections: Computer and Information Science includes a wide range of techniques and applications used in cheminformatics, such as artificial intelligence, patent information, semantic web, data mining, automated synthesis design, etc. Electronic Structure Theory covers computations of molecules based on ab initio quantum molecular methods and density functional theory Simulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanics Software describes examples of commercial and shareware software packages for molecular computations and modeling Structure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanisms Theoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy Experience the scope of content in Computational Molecular Science for yourself with a selection of free articles available to download now: Predictions of protein–RNA interactions Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance Density functional theory in materials science Metadynamics Noncovalent interactions in biochemistry All chapters included in Computational Molecular Science have also been published online in WIREs Computational Molecular Science between January 2011 and June 2014. WIREs Computational Molecular Science Wiley Interdisciplinary Reviews, or short WIREs, combine the best possible features of major online reference works (didactic structure, high visibility, fast searches, and electronic accessibility) with the completeness, rigor, and overall high quality of review journals. WIREs Computational Molecular Science uses all the advantages of the WIREs concept and is the logical online successor of the highly acclaimed Encyclopedia of Computational Chemistry. As a review journal WIREs Computational Molecular Science includes all the material published in the book edition and will continue to publish much more material in the future, establishing itself as THE REVIEW JOURNAL in the field of computational chemistry and biology, offering the following advantages: An impact factor of 5.783 according to 2012 ISI Journal Citation Reports with the following Ranking: 1/47 (Mathematical & Computational Biology) and 22/152 (Chemistry Multidisciplinary) Indexed in all major A&I services such as CAS, TRSI and Scopus Important new forum to promote cross-disciplinary research on computational chemistry, biochemistry and materials science Authoritative, encyclopedic resource addressing key topics from diverse research perspectives Recommend that your librarian requests a free trial for your institution, click here For further information about WIREs Computational Molecular Science and other WIREs titles visit www.wires.wiley.com/compmolsci

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

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.

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.