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| Author | : Arieh Warshel |
| Publisher | : Wiley-Interscience |
| Total Pages | : 264 |
| Release | : 1991-11-29 |
| Genre | : Computers |
| ISBN | : |
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
| Author | : Arieh Warshel |
| Publisher | : Wiley-Interscience |
| Total Pages | : 0 |
| Release | : 1997-03-28 |
| Genre | : Science |
| ISBN | : 9780471184409 |
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
| Author | : Alan Hinchliffe |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 543 |
| Release | : 2006 |
| Genre | : Reference |
| ISBN | : 0854042431 |
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.
| Author | : Philippe G. Ciarlet |
| Publisher | : Elsevier |
| Total Pages | : 399 |
| Release | : 2010-12-07 |
| Genre | : Mathematics |
| ISBN | : 0444537619 |
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
| Author | : Jerzy Leszczynski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 1451 |
| Release | : 2012-01-13 |
| Genre | : Science |
| ISBN | : 9400707118 |
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
| Author | : W.F. van Gunsteren |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 633 |
| Release | : 2013-11-27 |
| Genre | : Technology & Engineering |
| ISBN | : 9401711208 |
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." ...
| Author | : Lucia Banci |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 471 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401151717 |
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.
| Author | : William W. Parson |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 512 |
| Release | : 2007-02-20 |
| Genre | : Science |
| ISBN | : 3540375422 |
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.
| Author | : Tamar Schlick |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 757 |
| Release | : 2010-08-03 |
| Genre | : Mathematics |
| ISBN | : 1441963510 |
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 | : Judith A K Howard |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 363 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401146535 |
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.
