Simulating Enzyme Reactivity

Author by : Inaki Tunon
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
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Description : 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.


Simulating Enzyme Reactivity Computational Methods In Enzyme Catalysis

Author by : John Maclane
Languange : en
Publisher by : Createspace Independent Publishing Platform
Format Available : PDF, ePub, Mobi
Total Read : 57
Total Download : 663
File Size : 51,7 Mb
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Description : 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.


Simulating Enzyme Reactivity

Author by : Iñaki Tuñón
Languange : en
Publisher by : Unknown
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Total Read : 86
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Description :


Multiscale Dynamics Simulations

Author by : Dennis R. Salahub
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 41
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Description : Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.


Amide Bond Activation

Author by : Michal Szostak
Languange : en
Publisher by : MDPI
Format Available : PDF, ePub, Mobi
Total Read : 59
Total Download : 277
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Description : The amide bond represents a privileged motif in chemistry. The recent years have witnessed an explosion of interest in the development of new chemical transformations of amides. These developments cover an impressive range of catalytic N–C bond activation in electrophilic, Lewis acid, radical, and nucleophilic reaction pathways, among other transformations. Equally relevant are structural and theoretical studies that provide the basis for chemoselective manipulation of amidic resonance. This monograph on amide bonds offers a broad survey of recent advances in activation of amides and addresses various approaches in the field.


Computational Techniques For Analytical Chemistry And Bioanalysis

Author by : Philippe B. Wilson
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 70
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Description : This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.


Biophysical Chemistry

Author by : Anonim
Languange : en
Publisher by : BoD – Books on Demand
Format Available : PDF, ePub, Mobi
Total Read : 22
Total Download : 252
File Size : 43,9 Mb
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Description : Biophysical chemistry is one of the most interesting interdisciplinary research fields. Some of its different subjects have been intensively studied for decades. Now the field attracts not only scientists from chemistry, physics, and biology backgrounds but also those from medicine, pharmacy, and other sciences. We aimed to start this version of the book Biophysical Chemistry from advanced principles, as we include some of the most advanced subject matter, such as advanced topics in catalysis applications (first section) and therapeutic applications (second section). This led us to limit our selection to only chapters with high standards, therefore there are only six chapters, divided into two sections. We have assumed that the interested readers are familiar with the fundamentals of some advanced topics in mathematics such as integration, differentiation, and calculus and have some knowledge of organic and physical chemistry, biology, and pharmacy. We hope that the book will be valuable to graduate and postdoctoral students with the requisite background, and by some advanced researchers active in chemistry, biology, biochemistry, medicine, pharmacy, and other sciences.


London Dispersion Forces In Molecules Solids And Nano Structures

Author by : János Ángyán
Languange : en
Publisher by : Royal Society of Chemistry
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Total Read : 92
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Description : London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.


Understanding Hydrogen Bonds

Author by : Sławomir J Grabowski
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 31
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Description : Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.


Machine Learning In Chemistry

Author by : Hugh M Cartwright
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 34
Total Download : 170
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Description : Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.


Tunnelling In Molecules

Author by : Johannes Kästner
Languange : en
Publisher by : Royal Society of Chemistry
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Description : Nuclear Quantum Effects from Bio to Physical Chemistry


Computational Biophysics Of Membrane Proteins

Author by : Carmen Domene
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 49
Total Download : 545
File Size : 43,8 Mb
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Description : Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses the experimental approaches employed to study these proteins, with chapters reviewing recent crucial structural advances that have allowed computational biophysicists to discern how these molecular machines work. The book then explores what computational methods are available to researchers and what these have taught us about three key families of membrane proteins: ion channels, transporters and receptors. The book is ideal for researchers in computational chemistry and computational biophysics.


Cold Chemistry

Author by : Olivier Dulieu
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 36
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Description : Explores the theoretical and experimental aspects of cold and ultracold molecular collisions, for students and researchers in theoretical chemistry and chemical reaction/molecular dynamics.


Self Organized Motion

Author by : Satoshi Nakata
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 56
Total Download : 266
File Size : 47,8 Mb
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Description : Self-propelled objects (particles, droplets) are autonomous agents that can convert energy from the environment into motion. These motions include nonlinear behaviour such as oscillations, synchronization, bifurcation, and pattern formation. In recent years, there has been much interest in self-propelled objects for their potential role in mass transport or their use as carriers in confined spaces. An improved understanding of self-organized motion has even allowed researchers to design objects for specific motion. This book gives an overview of the principles of self-propelled motion in chemical objects (particles, droplets) far from their thermodynamic equilibrium, at various spatial scales. Theoretical aspects, the characteristics of the motion and the design procedures of such systems are discussed from the viewpoint of nonlinear dynamics and examples of applications for these nonlinear systems are provided. This book is suitable for researchers and graduate students interested in physical and theoretical chemistry as well as soft matter.


Theoretical Chemistry For Electronic Excited States

Author by : Michael A Robb
Languange : en
Publisher by : Royal Society of Chemistry
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Total Read : 56
Total Download : 150
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Description : Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.


Attosecond Molecular Dynamics

Author by : Marc J J Vrakking
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 72
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Description : Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump-probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called "post-Born-Oppenheimer dynamics", where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond sciencettosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject. ttosecond sciencettosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.


Knowledge Based Expert Systems In Chemistry

Author by : Philip Judson
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 39
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Description : There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances. The underlying theme of the book is still the need for computer systems that work with uncertain or qualitative data to support decision-making based on reasoned judgements. With the continuing evolution of regulations for the assessment of chemical hazards, and changes in thinking about how scientific decisions should be made, that need is ever greater. Knowledge-based expert systems are well established in chemistry, especially in relation to toxicology, and they are used routinely to support regulatory submissions. The effectiveness and continued acceptance of computer prediction depends on our ability to assess the trustworthiness of predictions and the validity of the models on which they are based. Written by a pioneer in the field, this book provides an essential reference for anyone interested in the uses of artificial intelligence for decision making in chemistry.


Transition Metals In Coordination Environments

Author by : Ewa Broclawik
Languange : en
Publisher by : Springer
Format Available : PDF, ePub, Mobi
Total Read : 67
Total Download : 376
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Description : This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.


Chemical Modelling

Author by : Michael Springborg
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 71
Total Download : 403
File Size : 46,7 Mb
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Description : Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.


Computational Methods For Macromolecules Challenges And Applications

Author by : Tamar Schlick
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 65
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Description : This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.


Modelling Molecular Structure And Reactivity In Biological Systems

Author by : Kevin Naidoo
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 78
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Description : Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.


Molecular Dynamics Simulations Of Thermodynamic Properties Of Selected Polymeric And Biological Molecules

Author by : Liangxu Xie
Languange : en
Publisher by : Unknown
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Description : This dissertation, "Molecular Dynamics Simulations of Thermodynamic Properties of Selected Polymeric and Biological Molecules" by Liangxu, Xie, 谢良旭, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Molecular dynamics (MD) simulations have been widely applied to study equilibrium and dynamical properties of macromolecular systems. In this thesis MD simulations are applied to important macromolecular processes, including conformation transformation in macromolecular systems and enzymatic catalysis, molecular details of which are inaccessible to experimental methods. A fundamental investigation of macromolecular processes is presented in this dissertation. Different computational methods, such as integrated tempering sampling (ITS), umbrella sampling (US), and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, have been applied to study conformation changes of macromolecules including those in an enzyme catalyzed reaction. Three representative topics are investigated in this dissertation: (1) structural and dynamic relaxation behavior of polyelectrolytes confined in metal-organic framework (MOF) MIL-53(Al); (2) switch of peptide conformations between α-helix and β-hairpin states; and (3) chorismate rearrangement reaction catalyzed by ―isochorismate-pyruvate lyase from Pseudomonas aeruginosa‖ (PchB). Conformation and dynamical properties of polyelectrolytes threaded in MOF are investigated by MD simulations. A polymer threaded inside MOF was reported to have augmented conductivity and high ion-exchange kinetics. Basic understanding of confinement effect on polyelectrolytes is critical for designing novel polyelectrolyte MOF composites. Three polyelectrolytes, sodium polyacrylate acid, sodium poly (4-vinylbenzonic acid), and polydiallyldimethylammonium chloride (PDADMA), have been introduced into MIL-53(Al) channels to elucidate the confinement effect with variation of charged groups and molecular structures. Quantitative analysis demonstrates that confinement effects include (1) increasing order and size of polyelectrolytes, (2) enabling uniform counter-ion distribution, and (3) changing dynamic relaxation and configurational entropy of polyelectrolytes in the polyelectrolyte MIL-53(Al) composites. To efficiently sample conformation transformations of peptide, the ITS method has been used to investigate secondary structure transformation process of peptides. Proteins undergo conformational changes to fulfill their functions. Secondary structure changes between α-helix and β-hairpin, an essential feature of proteins, is explored by the ITS method. Results demonstrate that ITS can widely sample peptide conformational space, without prior knowledge of the structure or the use of a bias potential. The obtained free energy landscape is used reliably to characterize conformations changes of the peptide between α-helix and β-hairpin states. Finally, chorismate mutate reaction has been a central topic of the enzyme catalysis for decades. This reaction has attracted studies using the QM/MM scheme. However, it is still unclear whether the reaction is enthalpy driven or entropy driven. In this dissertation, the free energy changes of reaction in water are compared to corresponding enzymatic reaction catalyzed by PchB. This reaction is also studied by long timescale US simulations to illustrate the enthalpy/entropy scheme in this enzyme. Comparing the uncatalyzed reaction with the catalyzed reaction in PchB, we conclude that both enthalpy and entropy contribute to catalysis. The stable structure of bound chorismate and the enthalpy/


Drug Metabolism Prediction

Author by : Johannes Kirchmair
Languange : en
Publisher by : John Wiley & Sons
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Total Read : 43
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Description : The first professional reference on this highly relevant topic, for drug developers, pharmacologists and toxicologists. The authors provide more than a systematic overview of computational tools and knowledge bases for drug metabolism research and their underlying principles. They aim to convey their expert knowledge distilled from many years of experience in the field. In addition to the fundamentals, computational approaches and their applications, this volume provides expert accounts of the latest experimental methods for investigating drug metabolism in four dedicated chapters. The authors discuss the most important caveats and common errors to consider when working with experimental data. Collating the knowledge gained over the past decade, this practice-oriented guide presents methods not only used in drug development, but also in the development and toxicological assessment of cosmetics, functional foods, agrochemicals, and additives for consumer goods, making it an invaluable reference in a variety of disciplines.


Computational Chemistry Methods In Structural Biology

Author by : Anonim
Languange : en
Publisher by : Academic Press
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Total Read : 87
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Description : Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology


Computational Methods In Systems Biology

Author by : Corrado Priami
Languange : en
Publisher by : Springer Science & Business Media
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Total Read : 28
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Description : This book constitutes the refereed proceedings of the International Conference on Computational Methods in Systems Biology, CMSB 2006, held in Trento, Italy, in October 2006. The 22 fully revised papers presented together with 2 invited talks were carefully reviewed and selected from 68 submissions. The papers present a variety of techniques from computer sciences, such as language design, concurrency theory, software engineering, and formal methods.


Biomass Biofuels Biochemicals

Author by : Ram Sarup Singh
Languange : en
Publisher by : Elsevier
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Total Read : 14
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Description : Biomass, Biofuels and Biochemicals: Advances in Enzyme Technology provides state-of-the-art information on the fundamental aspects and current perspectives in enzyme technology to graduate students, postgraduates and researchers working in industry and academia. The book provides information about the use of enzyme technology as an important tool for biotechnological processes, including food, feed, fuels, textiles, paper, energy and environmental applications. The search for improvements in existing enzyme-catalyzed processes dictates the need to update information on various enzyme technologies. The book gives a snapshot of current practice and research in the area of enzyme technology. Includes current and emerging technologies for the development of novel enzyme catalysis Outlines immobilized enzymes and their implications Refers to enzymes as diagnostic tools Includes metabolic engineering principles for improving industrial enzymes


Reaction Rate Theory And Rare Events

Author by : Baron Peters
Languange : en
Publisher by : Elsevier
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Description : Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises


Computational Approaches For Studying Enzyme Mechanism

Author by : Anonim
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 42
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Description : 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


Reaction Rate Constant Computations

Author by : Keli Han
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 85
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Description : The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.