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 : 96
Total Download : 701
File Size : 51,6 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.


Large Scale Simulation And Analysis To Understand Enzymatic Chemical Mechanisms

Author by : Ishan Satish Patel
Languange : en
Publisher by : Unknown
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Description : The full stack approach, from Biochemical Network Simulation to Quantum Mechanics, is developed and utilized to understand in this thesis to understand enzymatic mechanism. The story falls into two segments that highlight two different aspects of enzymatic mechanisms. The first is the determination of the kinetic complexity of one full enzymatic turnover can affect the system in ways that cannot be predicted by simplistic simulations, as evidenced by differential hydrolysis rates of VX and Paraoxon in the enzyme PTE. Over 4M CPU hours of thermodynamic integration simulations were performed to obtain free energy profiles, as a function of up to 6 dimensions, along a reaction path determined through a combination of knowledge from physical organic chemistry, local energetic optimizations, and experimental information. The activation barriers were converted to reaction rates and simulated with mass action kinetics. The results show the slow-down in one turnover for the enzyme is not exactly the one with the "highest barrier" but is instead the result of non-preferential product-facing equilibrium. We also show that active site poisoning by VX opens up new pathways that are an overall detriment to the enzyme. The second is the uncovering of the drivers of enzymatic reactivity for a purely electronic Claisen rearrangement of Chorismate in CM, CM mutants, 1 F7 antibody, Solvent, and Vacuum. Utilizing Transition Path Sampling (TPS), we performed large scale simulations totaling over I OM CPU hours and 1000 TB of storage space to arrive at an understanding of the causation behind differential reactivity from a quantum mechanical orbital point of view. Our results suggest differential catalytic capacity is driven by, and correlates with, greater capacity to generate the forming bond, and for faster enzymes, greater capacity to disrupt the breaking bond. Further orbital level decompositions were performed that demonstrated disruption of the breaking bond allows greater catalytic gains because orbital symmetry prevents strong intermolecular electronic delocalization of the breaking bond electrons. Our evidence suggests a combination of catalyzing the departure from the reactant basin and the transport through the transition region are both reasons why the WT CM is an extremely capable catalyst.


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 : 63
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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.


Computational Tools For Chemical Biology

Author by : Sonsoles Martín-Santamaría
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 53
Total Download : 460
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Description : The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research. Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development. For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry.


Electronic Effects In Organic Chemistry

Author by : Barbara Kirchner
Languange : en
Publisher by : Springer
Format Available : PDF, ePub, Mobi
Total Read : 79
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Description : The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students


Reversible Ligand Binding

Author by : Andrea Bellelli
Languange : en
Publisher by : John Wiley & Sons
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Description : Presents the physical background of ligand binding and instructs on how experiments should be designed and analyzed Reversible Ligand Binding: Theory and Experiment discusses the physical background of protein-ligand interactions—providing a comprehensive view of the various biochemical considerations that govern reversible, as well as irreversible, ligand binding. Special consideration is devoted to enzymology, a field usually treated separately from ligand binding, but actually governed by identical thermodynamic relationships. Attention is given to the design of the experiment, which aids in showing clear evidence of biochemical features that may otherwise escape notice. Classical experiments are reviewed in order to further highlight the importance of the design of the experiment. Overall, the book supplies students with the understanding that is necessary for interpreting ligand binding experiments, formulating plausible reaction schemes, and analyzing the data according to the chosen model(s). Topics covered include: theory of ligand binding to monomeric proteins; practical considerations and commonly encountered problems; oligomeric proteins with multiple binding sites; ligand binding kinetics; hemoglobin and its ligands; single-substrate enzymes and their inhibitors; two-substrate enzymes and their inhibitors; and rapid kinetic methods for studying enzyme reactions. Bridges theory of ligand binding and allostery with experiments Applies historical and physical insight to provide a clear understanding of ligand binding Written by a renowned author with long-standing research and teaching expertise in the area of ligand binding and allostery Based on FEBS Advanced Course lectures on the topic Reversible Ligand Binding: Theory and Experiment is an ideal text reference for students and scientists involved in biophysical chemistry, physical biochemistry, biophysics, molecular biology, protein engineering, drug design, pharmacology, physiology, biotechnology, and bioengineering.


Atmospheric Reactive Nitrogen In China

Author by : Xuejun Liu
Languange : en
Publisher by : Springer Nature
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Total Read : 45
Total Download : 457
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Description : Atmospheric reactive nitrogen (N) emissions, as an important component of global N cycle, have been significantly altered by anthropogenic activities, and consequently have had a global impact on air pollution and ecosystem services. Due to rapid agricultural, industrial, and urban development, China has been experiencing an increase in reactive N emissions and deposition since the late 1970s. Based on a literature review, this book summarizes recent research on: 1) atmospheric reactive N in China from a global perspective (Chapter 1); 2) atmospheric reactive N emissions, deposition and budget in China (Chapters 2-5); 3) the contribution of atmospheric reactive N to air pollution (e.g., haze, surface O3, and acid deposition) (Chapters 6-8); 4) the impacts of N deposition on sensitive ecosystems (e.g., forests, grasslands, deserts and lakes) (Chapters 9-12); and 5) the regulatory strategies for mitigation of atmospheric reactive N pollution from agricultural and non-agricultural sectors in China (Chapters 13-14). As such it offers graduate students, researchers, educators in agricultural, ecological and environmental sciences, and policy makers a glimpse of the environmental issues related to reactive N in China .


Spin States In Biochemistry And Inorganic Chemistry

Author by : Marcel Swart
Languange : en
Publisher by : John Wiley & Sons
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Description : It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.


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 : 12
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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 : 77
Total Download : 630
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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.


Tunnelling In Molecules

Author by : Johannes Kästner
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
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Description : Quantum tunnelling is one of the strangest phenomena in chemistry, where we see the wave nature of atoms acting in “impossible” ways. By letting molecules pass through the kinetic barrier instead of over it, this effect can lead to chemical reactions even close to the absolute zero, to atypical spectroscopic observations, to bizarre selectivity, or to colossal isotopic effects. Quantum mechanical tunnelling observations might be infrequent in chemistry, but it permeates through all its disciplines producing remarkable chemical outcomes. For that reason, the 21st century has seen a great increase in theoretical and experimental findings involving molecular tunnelling effects, as well as in novel techniques that permit their accurate predictions and analysis. Including experimental, computational and theoretical chapters, from the physical and organic to the biochemistry fields, from the applied to the academic arenas, this new book provides a broad and conceptual perspective on tunnelling reactions and how to study them. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.


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 : 99
Total Download : 438
File Size : 48,8 Mb
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Description : As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. 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. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.


Computational Biophysics Of Membrane Proteins

Author by : Carmen Domene
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 99
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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.


Computational Chemistry Methods In Structural Biology

Author by : Anonim
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 58
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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


Numerical Simulation

Author by : Ricardo Lopez-Ruiz
Languange : en
Publisher by : BoD – Books on Demand
Format Available : PDF, ePub, Mobi
Total Read : 38
Total Download : 997
File Size : 46,7 Mb
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Description : Nowadays mathematical modeling and numerical simulations play an important role in life and natural science. Numerous researchers are working in developing different methods and techniques to help understand the behavior of very complex systems, from the brain activity with real importance in medicine to the turbulent flows with important applications in physics and engineering. This book presents an overview of some models, methods, and numerical computations that are useful for the applied research scientists and mathematicians, fluid tech engineers, and postgraduate students.


Chemical Modelling

Author by : Michael Springborg
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 29
Total Download : 377
File Size : 50,6 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.


Quantum Simulations Of Materials And Biological Systems

Author by : Jun Zeng
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 32
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Description : Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.


Biocatalysis

Author by : Herfried Griengl
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 20
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Description : The book contains in its first part reviews on modelling of enzyme properties in organic solvents, lipase-catalysed synthesis of carboxylic amides, chemoenzymatic synthesis of lipidated peptides and chemoenzymatic transformations in nucleoside chemistry. In the second part contributions on recent developments in biocatalysis are given: lipase and esterase catalysed resolutions, investigations on regio- and stereoselective biocatalytic acylations in steroid side-chains and of substrate- and stereospecificity of Penicillin G amidases, deracemisation for amino acid synthesis, biocatalytic hydrolysis of nitriles, enzymatic and microbial hydroxylation of dienes and alpha-methyl esters, enantioselective sulphoxidations by peroxidases.


Computer Simulation And Data Analysis In Molecular Biology And Biophysics

Author by : Victor Bloomfield
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 26
Total Download : 565
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Description : This book provides an introduction to two important aspects of modern bioch- istry, molecular biology, and biophysics: computer simulation and data analysis. My aim is to introduce the tools that will enable students to learn and use some f- damental methods to construct quantitative models of biological mechanisms, both deterministicandwithsomeelementsofrandomness;tolearnhowconceptsofpr- ability can help to understand important features of DNA sequences; and to apply a useful set of statistical methods to analysis of experimental data. The availability of very capable but inexpensive personal computers and software makes it possible to do such work at a much higher level, but in a much easier way, than ever before. TheExecutiveSummaryofthein?uential2003reportfromtheNationalAcademy of Sciences, “BIO 2010: Transforming Undergraduate Education for Future - search Biologists” [12], begins The interplay of the recombinant DNA, instrumentation, and digital revolutions has p- foundly transformed biological research. The con?uence of these three innovations has led to important discoveries, such as the mapping of the human genome. How biologists design, perform, and analyze experiments is changing swiftly. Biological concepts and models are becoming more quantitative, and biological research has become critically dependent on concepts and methods drawn from other scienti?c disciplines. The connections between the biological sciences and the physical sciences, mathematics, and computer science are rapidly becoming deeper and more extensive.


Essentials Of Computational Chemistry

Author by : Christopher J. Cramer
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
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Description : Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.


Monte Carlo Simulation For The Pharmaceutical Industry

Author by : Mark Chang
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 79
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File Size : 40,5 Mb
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Description : Helping you become a creative, logical thinker and skillful "simulator," Monte Carlo Simulation for the Pharmaceutical Industry: Concepts, Algorithms, and Case Studies provides broad coverage of the entire drug development process, from drug discovery to preclinical and clinical trial aspects to commercialization. It presents the theories and methods needed to carry out computer simulations efficiently, covers both descriptive and pseudocode algorithms that provide the basis for implementation of the simulation methods, and illustrates real-world problems through case studies. The text first emphasizes the importance of analogy and simulation using examples from a variety of areas, before introducing general sampling methods and the different stages of drug development. It then focuses on simulation approaches based on game theory and the Markov decision process, simulations in classical and adaptive trials, and various challenges in clinical trial management and execution. The author goes on to cover prescription drug marketing strategies and brand planning, molecular design and simulation, computational systems biology and biological pathway simulation with Petri nets, and physiologically based pharmacokinetic modeling and pharmacodynamic models. The final chapter explores Monte Carlo computing techniques for statistical inference. This book offers a systematic treatment of computer simulation in drug development. It not only deals with the principles and methods of Monte Carlo simulation, but also the applications in drug development, such as statistical trial monitoring, prescription drug marketing, and molecular docking.


Nanoemulsions

Author by : Seid Mahdi Jafari
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 37
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Description : Nanoemulsions: Formulation, Applications, and Characterization provides detailed information on the production, application and characterization of food nanoemulsion as presented by experts who share a wealth of experience. Those involved in the nutraceutical, pharmaceutical and cosmetic industries will find this a useful reference as it addresses findings related to different preparation and formulation methods of nanoemulsions and their application in different fields and products. As the last decade has seen a major shift from conventional emulsification processes towards nanoemulsions that both increase the efficiency and stability of emulsions and improve targeted drug and nutraceutical delivery, this book is a timely resource. Summarizes general aspects of food nanoemulsions and their formulation Provides detailed information on the production, application, and characterization of food nanoemulsion Reveals the potential of nanoemulsions, as well as their novel applications in functional foods, nutraceutical products, delivery systems, and cosmetic formulations Explains preparation of nanoemulsions by both low- and high-energy methods


Biological Reactive Intermediates Vi

Author by : Patrick Dansette
Languange : en
Publisher by : Springer Science & Business Media
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Total Read : 19
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Description : This volume presents a discussion of the biological effects produced following the metabolism of xenobiotic chemicals to chemically reactive metabolites, i.e., toxic and carcinogenic effects, which have been the basis of all five earlier volumes in this series. In particular, this volume devotes sections to structure-activity relationships, recent advances in the understanding of the chemistry of reactive metabolites, and the generation and activity of reactive oxygen species with special emphasis on nitric oxide. There are also segments on DNA damage by reactive metabolites and DNA repair, tissue specific responses to BRIs, and human health effects of BRIs. The papers that comprise this volume were submitted by world class scientists who were in attendance at The Symposium on Biological Reactive Intermediates VI at the Universite Rene Descartes, July 16-20, 2000.


Physiologically Based Pharmacokinetic Pbpk Modeling And Simulations

Author by : Sheila Annie Peters
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
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Description : Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulations The first book dedicated to the emerging field of physiologically based pharmacokinetic modeling (PBPK) Now in its second edition, Physiologically Based Pharmacokinetic (PBPK) Modelling and Simulations: Principles, Methods, and Applications in the Pharma Industry remains the premier reference book throughout the rapidly growing PBPK user community. Using clear and concise language, author Sheila Annie Peters connects theory with practice as she explores the vast potential of PBPK modeling for improving drug discovery and development. This fully updated new edition covers key developments in the field of PBPK modelling and simulations that have emerged in recent years. A brand-new section provides case studies in different application areas of PBPK modelling, including drug-drug interaction, genetic polymorphism, renal impairment, and pediatric extrapolation. Additional chapters address topics such as model-informed drug development (MIDD) and expose readers to a wide range of current applications in the field. Throughout the book, substantially revised chapters simplify complex topics and offer a balanced view of both the opportunities and challenges of PBPK modelling. Providing timely and comprehensive coverage of one of the most exciting new areas of pharmaceutical science, this book: Describes the principles behind physiological modeling of pharmacokinetic processes, inter-individual variability, and drug interactions for small molecule drugs and biologics Features a wealth of new figures and case studies of the applications of PBPK modelling along the value chain in drug discovery and development Reflects the latest regulatory guidelines on the reporting of PBPK modelling analysis Includes access to a new companion website containing code, datasets, explanations of case examples in the text, and discussion of key developments in the field Contains a brief overview of the field, end-of-chapter keywords for easy reference, and an extensive bibliography Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulations: Principles, Methods, and Applications in the Pharmaceutical Industry, Second Edition is an indispensable ­single-volume resource for beginning and intermediate practitioners across the pharmaceutical sciences in both industry and academia.


Mathematical Modeling And Simulation In Enteric Neurobiology

Author by : Roustem Miftahof
Languange : en
Publisher by : World Scientific
Format Available : PDF, ePub, Mobi
Total Read : 89
Total Download : 113
File Size : 43,7 Mb
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Description : The lack of scientists equally trained and prepared to understand both mathematics and biology/medicine hampers the development and application of computer simulation methods in biology and neurogastrobiology. Currently, there are no texts for navigating the extensive and intricate field of mathematical and computational modeling in neurogastrobiology. This book bridges the gap between mathematicians, computer scientists and biologists, and thus assists in the study and analysis of complex biological phenomena that cannot be done through traditional in vivo and in vitro experimental approaches.The book recognizes the complexity of biological phenomena under investigation and treats the subject matter with a degree of mathematical rigor. Special attention is given to computer simulations for interpolation and extrapolation of electromechanical and chemoelectrical phenomena, nonlinear self-sustained electromechanical wave activity, pharmacological effects including co-localization and co-transmission by multiple neurotransmitters, receptor polymodality, and drug interactions.Mathematical Modeling and Simulation in Enteric Neurobiology is an interdisciplinary book and is an essential source of information for biologists and doctors who are interested in knowing about the role and advantages of numerical experimentation in their subjects, as well as for mathematicians who are interested in exploring new areas of applications.


Ion Exchange And Solvent Extraction

Author by : Arup K. SenGupta
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 43
Total Download : 356
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Description : Alternating the focus of the series each year, the new volume in the Ion Exchange and Solvent Extraction series represents the vanguard of research in ion exchange. Ion Exchange and Solvent Extraction: A Series of Advances, Volume 18 reflects the remarkable breadth of applications inspiring the latest advances, featuring carefully selected contribu