New Trends In Kramers Reaction Rate Theory

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New Trends in Kramers’ Reaction Rate Theory

Author : P. Talkner
Publisher : Springer Science & Business Media
ISBN 13 : 9401104654
Total Pages : 258 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis New Trends in Kramers’ Reaction Rate Theory by : P. Talkner

Download or read book New Trends in Kramers’ Reaction Rate Theory written by P. Talkner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: The escape from metastable states via noise-assisted hopping and/or tunneling is pivotal to many scientific disciplines. It impacts on such diverse physical, chemical and biological processes as diffusion in solids, chemical reactions, nucleation phenomena and transfer of matter and information in biological systems. This volume surveys recent developments in the rate theory of both equilibrium and nonequilibrium processes. The understanding of the classical and quantum-mechanical concepts of this theory is deepened and extended in order to cope with various problems which, in particular, arise in complex systems. A wide range of applications are discussed such as correlated hops in periodic potentials, fluctuating barriers, transitions to limit cycles, discrete time dynamics, random walks on selfsimilar structures, and nonexponential decay in disordered systems is covered and profoundly discussed. For research workers and graduate students in chemistry, physics and biology with an interest in reaction rate theory.

Theoretical Chemistry Accounts

Author : Christopher Cramer
Publisher : Springer Science & Business Media
ISBN 13 : 3662104210
Total Pages : 197 pages
Book Rating : 4.6/5 (621 download)

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Book Synopsis Theoretical Chemistry Accounts by : Christopher Cramer

Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.

Theoretical Methods in Condensed Phase Chemistry

Author : S.D. Schwartz
Publisher : Springer Science & Business Media
ISBN 13 : 0306469499
Total Pages : 314 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Theoretical Methods in Condensed Phase Chemistry by : S.D. Schwartz

Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.

Advances in Quantum Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0124079067
Total Pages : 259 pages
Book Rating : 4.1/5 (24 download)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 2013-07-23 with total page 259 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers Focuses on the theory of heavy ion physics in medicine

Advances in Chemical Physics, Volume 140

Author : Stuart A. Rice
Publisher : John Wiley & Sons
ISBN 13 : 0470371560
Total Pages : 304 pages
Book Rating : 4.4/5 (73 download)

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Book Synopsis Advances in Chemical Physics, Volume 140 by : Stuart A. Rice

Download or read book Advances in Chemical Physics, Volume 140 written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2008-06-23 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series, Advances in Chemical Physics, provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline.

Encyclopedia of Chemical Physics and Physical Chemistry

Author : John H. Moore
Publisher : CRC Press
ISBN 13 : 1003803288
Total Pages : 986 pages
Book Rating : 4.0/5 (38 download)

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Book Synopsis Encyclopedia of Chemical Physics and Physical Chemistry by : John H. Moore

Download or read book Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 986 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.

Stochastic Dynamics of Reacting Biomolecules

Author : Werner Ebeling
Publisher : World Scientific
ISBN 13 : 981448749X
Total Pages : 344 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Stochastic Dynamics of Reacting Biomolecules by : Werner Ebeling

Download or read book Stochastic Dynamics of Reacting Biomolecules written by Werner Ebeling and published by World Scientific. This book was released on 2003-01-29 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book about the physical processes in reacting complex molecules, particularly biomolecules. In the past decade scientists from different fields such as medicine, biology, chemistry and physics have collected a huge amount of data about the structure, dynamics and functioning of biomolecules. Great progress has been achieved in exploring the structure of complex molecules. However, there is still a lack of understanding of the dynamics and functioning of biological macromolecules. In particular this refers to enzymes, which are the basic molecular machines working in living systems. This book contributes to the exploration of the physical mechanisms of these processes, focusing on critical aspects such as the role of nonlinear excitations and of stochastic effects. An extensive range of original results has been obtained in the last few years by the authors, and these results are presented together with a comprehensive survey of the state of the art in the field. Contents:Introduction to the Reaction Theory and Cluster Dynamics of Enzymes (W Ebeling, A Netrebko & Yu Romanovsky)Tools of Stochastic Dynamics (L Schimansky-Geier & P Talkner)Motion of Test Particles in a 2-D Potential Landscape (O A Chichigina, A V Netrebko & N V Netrebko)Microscopic Simulations of Activation and Dissociation (W Ebeling, V Yu Podlipchuk, M G Sapeshinsky & A A Valuev)Excitations on Rings of Molecules (A Chetverikov, W Ebeling, M Jenssen & Yu Romanovsky)Fermi Resonance and Kramers Problem in 2-D Force Field (S V Kroo, A V Netrebko, Yu M Romanovsky & L Schimansky-Geier)Molecular Scissors. Cluster Model of Acetylcholinesterase (A Yu Chikishev, S V Kroo, A V Netrebko, N V Netrebko & Yu Romanovsky)Dynamics of Proton Transfer in the Active Site of Chymotrypsin (A Yu Chikishev, B A Grishanin & E V Shuvalova)On the Damping of Cluster Oscillations in Protein Molecules (A Yu Chikishev, A V Netrebko & Yu M Romanovsky)Protein Dynamics and New Approaches to the Molecular Mechanisms of Protein Functioning (K V Shaitan) Readership: Researchers and graduate students in physics, biophysics, molecular biology and the life sciences; experts on nonlinear dynamics and the stochastic process in molecular systems and biomolecules. Keywords:Stochastic Dynamics;Reacting Complex Molecules;Biomolecules;Enzymatic Reactions;Molecular Dynamics;Nonlinear Excitations;Resonances

Molecular Reaction Dynamics

Author : Raphael D. Levine
Publisher : Cambridge University Press
ISBN 13 : 9781139442879
Total Pages : 574 pages
Book Rating : 4.4/5 (428 download)

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Book Synopsis Molecular Reaction Dynamics by : Raphael D. Levine

Download or read book Molecular Reaction Dynamics written by Raphael D. Levine and published by Cambridge University Press. This book was released on 2009-06-04 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Reviews in Computational Chemistry, Volume 27

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470890894
Total Pages : 515 pages
Book Rating : 4.4/5 (78 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 27 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 27 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2010-09-23 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Asymptotics of Elliptic and Parabolic PDEs

Author : David Holcman
Publisher : Springer
ISBN 13 : 3319768956
Total Pages : 444 pages
Book Rating : 4.3/5 (197 download)

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Book Synopsis Asymptotics of Elliptic and Parabolic PDEs by : David Holcman

Download or read book Asymptotics of Elliptic and Parabolic PDEs written by David Holcman and published by Springer. This book was released on 2018-05-25 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a monograph on the emerging branch of mathematical biophysics combining asymptotic analysis with numerical and stochastic methods to analyze partial differential equations arising in biological and physical sciences. In more detail, the book presents the analytic methods and tools for approximating solutions of mixed boundary value problems, with particular emphasis on the narrow escape problem. Informed throughout by real-world applications, the book includes topics such as the Fokker-Planck equation, boundary layer analysis, WKB approximation, applications of spectral theory, as well as recent results in narrow escape theory. Numerical and stochastic aspects, including mean first passage time and extreme statistics, are discussed in detail and relevant applications are presented in parallel with the theory. Including background on the classical asymptotic theory of differential equations, this book is written for scientists of various backgrounds interested in deriving solutions to real-world problems from first principles.

Nonlinear Dynamics of Chaotic and Stochastic Systems

Author : Vadim S. Anishchenko
Publisher : Springer Science & Business Media
ISBN 13 : 3540381686
Total Pages : 463 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Nonlinear Dynamics of Chaotic and Stochastic Systems by : Vadim S. Anishchenko

Download or read book Nonlinear Dynamics of Chaotic and Stochastic Systems written by Vadim S. Anishchenko and published by Springer Science & Business Media. This book was released on 2007-07-20 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: We present an improved and enlarged version of our book Nonlinear - namics of Chaotic and Stochastic Systems published by Springer in 2002. Basically, the new edition of the book corresponds to its ?rst version. While preparingthiseditionwemadesomeclari?cationsinseveralsectionsandalso corrected the misprints noticed in some formulas. Besides, three new sections have been added to Chapter 2. They are “Statistical Properties of Dynamical Chaos,” “E?ects of Synchronization in Extended Self-Sustained Oscillatory Systems,” and “Synchronization in Living Systems.” The sections indicated re?ect the most interesting results obtained by the authors after publication of the ?rst edition. We hope that the new edition of the book will be of great interest for a widesectionofreaderswhoarealreadyspecialistsorthosewhoarebeginning research in the ?elds of nonlinear oscillation and wave theory, dynamical chaos, synchronization, and stochastic process theory. Saratov, Berlin, and St. Louis V.S. Anishchenko November 2006 A.B. Neiman T.E. Vadiavasova V.V. Astakhov L. Schimansky-Geier Preface to the First Edition Thisbookisdevotedtotheclassicalbackgroundandtocontemporaryresults on nonlinear dynamics of deterministic and stochastic systems. Considerable attentionisgiventothee?ectsofnoiseonvariousregimesofdynamicsystems with noise-induced order. On the one hand, there exists a rich literature of excellent books on n- linear dynamics and chaos; on the other hand, there are many marvelous monographs and textbooks on the statistical physics of far-from-equilibrium andstochasticprocesses.Thisbookisanattempttocombinetheapproachof nonlinear dynamics based on the deterministic evolution equations with the approach of statistical physics based on stochastic or kinetic equations. One of our main aims is to show the important role of noise in the organization and properties of dynamic regimes of nonlinear dissipative systems.

Organometallic Ion Chemistry

Author : B.S. Freiser
Publisher : Springer Science & Business Media
ISBN 13 : 9400901119
Total Pages : 341 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Organometallic Ion Chemistry by : B.S. Freiser

Download or read book Organometallic Ion Chemistry written by B.S. Freiser and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: A study covering the gas-phase chemistry of organometallic ions. Topics covered include: periodic trends in gas-phase thermochemistry of transition metal-ligand systems; ab initio calculations to determine electronic structure, geometric structure, and thermochemistry of metal-containing systems; electronic state effects on metal ion reactivity; organometallic ion photochemistry; and applications of gas-phase electron transfer equilibria in organometallic redox thermochemistry. Also included are state-of-the-art mass spectrometric instrumentation used in such studies. It also features a comprehensive list (containing over 1500 entries) of metal ion-ligand bond energies, obtained from theory and experiment.

Electron, Spin and Momentum Densities and Chemical Reactivity

Author : Paul G. Mezey
Publisher : Springer Science & Business Media
ISBN 13 : 9781402004131
Total Pages : 350 pages
Book Rating : 4.0/5 (41 download)

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Book Synopsis Electron, Spin and Momentum Densities and Chemical Reactivity by : Paul G. Mezey

Download or read book Electron, Spin and Momentum Densities and Chemical Reactivity written by Paul G. Mezey and published by Springer Science & Business Media. This book was released on 2001-11-30 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Solvent Effects and Chemical Reactivity

Author : Orlando Tapia
Publisher : Springer Science & Business Media
ISBN 13 : 0306469316
Total Pages : 380 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Solvent Effects and Chemical Reactivity by : Orlando Tapia

Download or read book Solvent Effects and Chemical Reactivity written by Orlando Tapia and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.

The Role of Rydberg States in Spectroscopy and Photochemistry

Author : C. Sándorfy
Publisher : Springer Science & Business Media
ISBN 13 : 0306469383
Total Pages : 524 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis The Role of Rydberg States in Spectroscopy and Photochemistry by : C. Sándorfy

Download or read book The Role of Rydberg States in Spectroscopy and Photochemistry written by C. Sándorfy and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically EMn/EM”150) Rydberg states. The former is aimed at spectral levels where Rydberg, valence-shell, and intermediate-type states interact, with a variety of photochemical consequences. The latter considers states extremely close to the ionization limit, from whereionization is possible with a very slight amount of additional energy. Recently developed techniques make it possible to produce ions in well-defined electronic, vibrational and rotational states, including states resulting from spin-orbit or Jahn-Teller splitting. It is then possible to study the structure and reactions of such state-selected ions as well as those of the corresponding neutral molecules. These techniques amount to badly needed high resolution photoelectron spectroscopy.

Computational Approaches to Biochemical Reactivity

Author : Gábor Náray-Szabó
Publisher : Springer Science & Business Media
ISBN 13 : 0306469340
Total Pages : 386 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Approaches to Biochemical Reactivity by : Gábor Náray-Szabó

Download or read book Computational Approaches to Biochemical Reactivity written by Gábor Náray-Szabó and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.