Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1991-11-29 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2006 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Download or read book Essential Computational Modeling in Chemistry written by Philippe G. Ciarlet and published by Elsevier. This book was released on 2010-12-07 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations. Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible
Download or read book Computer Aided Modeling of Reactive Systems written by Warren E. Stewart and published by John Wiley & Sons. This book was released on 2008-03-17 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn to apply modeling and parameter estimation tools and strategies to chemicalprocesses using your personal computer This book introduces readers to powerful parameter estimation and computational methods for modeling complex chemical reactions and reaction processes. It presents useful mathematical models, numerical methods for solving them, and statistical methods for testing and discriminating candidate models with experimental data. Topics covered include: Chemical reaction models Chemical reactor models Probability and statistics Bayesian estimation Process modeling with single-response data Process modeling with multi-response data Computer software (Athena Visual Studio) is available via a related Web site http://www.athenavisual.com enabling readers to carry out parameter estimation based on their data and to carry out process modeling using these parameters. As an aid to the reader, an appendix of example problems and solutions is provided. Computer-Aided Modeling of Reactive Systems is an ideal supplemental text for advanced undergraduates and graduate students in chemical engineering courses, while it also serves as a valuable resource for practitioners in industry who want to keep up to date on the most current tools and strategies available.
Download or read book Molecular Modeling and Dynamics of Bioinorganic Systems written by Lucia Banci and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.
Download or read book Simulating Enzyme Reactivity written by Inaki Tunon and published by Royal Society of Chemistry. This book was released on 2016-11-16 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.
Download or read book Computer Simulation of Biomolecular Systems written by W.F. van Gunsteren and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 633 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...
Download or read book Isotope Effects In Chemistry and Biology written by Amnon Kohen and published by CRC Press. This book was released on 2005-11-01 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Download or read book Molecular Basics of Liquids and Liquid Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.
Download or read book Theory and Applications of the Empirical Valence Bond Approach written by Fernanda Duarte and published by John Wiley & Sons. This book was released on 2017-02-10 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Download or read book Implications of Molecular and Materials Structure for New Technologies written by Judith A K Howard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
Download or read book Computational Approaches for Studying Enzyme Mechanism written by and published by Academic Press. This book was released on 2016-08-04 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Studying Enzyme Mechanism Part A, is the first of two volumes in the Methods in Enzymology series, focusses on computational approaches for studying enzyme mechanism. The serial achieves the critically acclaimed gold standard of laboratory practices and remains one of the most highly respected publications in the molecular biosciences. Each volume is eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. Now with over 550 volumes, the series remains a prominent and essential publication for researchers in all fields of life sciences and biotechnology, including biochemistry, chemical biology, microbiology, synthetic biology, cancer research, and genetics to name a few. Focuses on computational approaches for studying enzyme mechanism Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers research methods in intermediate filament associated proteins, and contains sections on such topics as lamin-associated proteins, intermediate filament-associated proteins and plakin, and other cytoskeletal cross-linkers
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-14 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Download or read book Modern Optical Spectroscopy written by William W. Parson and published by Springer Science & Business Media. This book was released on 2007-02-20 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: The student edition of Modern Optical Spectroscopy includes a new set of exercises for each chapter. The exercises and problems generally emphasize basic points, and often include simpli?ed absorption or emission spectra or molecular orbitals that can be evaluated easily with the aid of a calculator or spreadsheet. Students who are adept at computer programming will ?nd it instructive to try to write algorithms that also could be applied to larger, more complicated sets of data. Spectraintroducedinsomeofthe problems forChaps.4and5areusedagain in later chapters to illustrate how quantities calculated from the spectra can be applied to topics such as resonance energy transfer and exciton interactions. Seattle, November, 2008 William W. Parson Preface This book began as lecture notes for a course on optical spectroscopy that I taught for graduate students in biochemistry, chemistry, and our interdisciplinary programs in molecular biophysics and biomolecular structure and design. I started expanding the notes partly to try to illuminate the stream of new experimental information on photosynthetic antennas and reaction centers, but mostly just for fun. I hope that readers will ?nd the results not only useful, but also as stimulating as I have.
Download or read book Molecular Modeling and Simulation An Interdisciplinary Guide written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2010-08-03 with total page 757 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book The Enzyme Catalysis Process written by A. Cooper and published by Springer Science & Business Media. This book was released on 2013-12-11 with total page 479 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume represents the proceedings of a NATO Advanced Studies Instituteheld near Barga (Italy), July 11-23, 1988, involving over 90 participants from more than twelve countries of Europe, North America and elsewhere. It was not our intention at this meeting to present a complete up-to-the-minute review of current research in enzyme catalysis but t·ather, in accord wi th the intended spiri t of NATO ASis, to gi ve an opportunity for advanced students and researchers in a wide variety of disciplines to meet tagether and study the problern from different points of view. Hence the lectures cover topics rauging from the purely theoretical aspects of chemical reaction kinetics in condensed matter through practical experimental approaches to enzyme structure, dynamics and mechanism, including the new experimental opportunities arising from genetic engineering techniques. Our approachwas unashamedly physical, both because the more biochemical aspects of enzymology are amply covered elsewhere and because progress in our understanding and application of the molecular basis of enzymic processes must ultimately come from advances in physical knowledge. We tried to cover as wide a spectrum as possible, and succeeded in gathering an expert and enthusiastic team of speakers, but there . are some inevitable omissions. In particular, and with hindsight, our discussions might have been enriched by more detailed coverage of general aspects of chemical catalysis - but readers requiring this background should find adequate references herein.
Download or read book Simulating Enzyme Reactivity written by Inaki Tunon and published by Royal Society of Chemistry. This book was released on 2016-11-25 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.
