Computational Biophysics Of Membrane Proteins

Author by : Carmen Domene
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 60
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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 Biophysics Of Membrane Proteins

Author by : Carmen Domene
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 81
Total Download : 742
File Size : 45,5 Mb
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Description : Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.


Introduction To Proteins

Author by : Amit Kessel
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 18
Total Download : 186
File Size : 46,9 Mb
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Description : Introduction to Proteins provides a comprehensive and state-of-the-art introduction to the structure, function, and motion of proteins for students, faculty, and researchers at all levels. The book covers proteins and enzymes across a wide range of contexts and applications, including medical disorders, drugs, toxins, chemical warfare, and animal behavior. Each chapter includes a Summary, Exercies, and References. New features in the thoroughly-updated second edition include: A brand-new chapter on enzymatic catalysis, describing enzyme biochemistry, classification, kinetics, thermodynamics, mechanisms, and applications in medicine and other industries. These are accompanied by multiple animations of biochemical reactions and mechanisms, accessible via embedded QR codes (which can be viewed by smartphones) An in-depth discussion of G-protein-coupled receptors (GPCRs) A wider-scale description of biochemical and biophysical methods for studying proteins, including fully accessible internet-based resources, such as databases and algorithms Animations of protein dynamics and conformational changes, accessible via embedded QR codes Additional features Extensive discussion of the energetics of protein folding, stability and interactions A comprehensive view of membrane proteins, with emphasis on structure-function relationship Coverage of intrinsically unstructured proteins, providing a complete, realistic view of the proteome and its underlying functions Exploration of industrial applications of protein engineering and rational drug design Each chapter includes a Summary, Exercies, and References Approximately 300 color images Downloadable solutions manual available at www.crcpress.com For more information, including all presentations, tables, animations, and exercises, as well as a complete teaching course on proteins' structure and function, please visit the author's website: http://ibis.tau.ac.il/wiki/nir_bental/index.php/Introduction_to_Proteins_Book. Praise for the first edition "This book captures, in a very accessible way, a growing body of literature on the structure, function and motion of proteins. This is a superb publication that would be very useful to undergraduates, graduate students, postdoctoral researchers, and instructors involved in structural biology or biophysics courses or in research on protein structure-function relationships." --David Sheehan, ChemBioChem, 2011 "Introduction to Proteins is an excellent, state-of-the-art choice for students, faculty, or researchers needing a monograph on protein structure. This is an immensely informative, thoroughly researched, up-to-date text, with broad coverage and remarkable depth. Introduction to Proteins would provide an excellent basis for an upper-level or graduate course on protein structure, and a valuable addition to the libraries of professionals interested in this centrally important field." --Eric Martz, Biochemistry and Molecular Biology Education, 2012


Cytochrome Complexes Evolution Structures Energy Transduction And Signaling

Author by : William A. Cramer
Languange : en
Publisher by : Springer
Format Available : PDF, ePub, Mobi
Total Read : 93
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Description : An Introduction that describes the origin of cytochrome notation also connects to the history of the field, focusing on research in England in the pre-World War II era. The start of the modern era of studies on structure-function of cytochromes and energy-transducing membrane proteins was marked by the 1988 Nobel Prize in Chemistry, given to J. Deisenhofer, H. Michel, and R. Huber for determination of the crystal structure of the bacterial photosynthetic reaction center. An ab initio logic of presentation in the book discusses the evolution of cytochromes and hemes, followed by theoretical perspectives on electron transfer in proteins and specifically in cytochromes. There is an extensive description of the molecular structures of cytochromes and cytochrome complexes from eukaryotic and prokaryotic sources, bacterial, plant and animal. The presentation of atomic structure information has a major role in these discussions, and makes an important contribution to the broad field of membrane protein structure-function.


Biophysical Analysis Of Membrane Proteins

Author by : Eva Pebay-Peyroula
Languange : en
Publisher by : John Wiley & Sons
Format Available : PDF, ePub, Mobi
Total Read : 65
Total Download : 707
File Size : 40,9 Mb
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Description : Meeting the need for a book on developing and using new methods to investigate membrane proteins, this is the first of its kind to present the full range of novel techniques in one resource. Top researchers from around the world focus on the physical principles exploited in the different techniques, and provide examples of how these can bring about important new insights. Following an introduction, further sections discuss structural approaches, molecular interaction and large assemblies, dynamics and spectroscopies, finishing off with an exploration of structure-function relationships in whole cells.


Membrane Organization And Dynamics

Author by : Amitabha Chattopadhyay
Languange : en
Publisher by : Springer
Format Available : PDF, ePub, Mobi
Total Read : 87
Total Download : 197
File Size : 55,5 Mb
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Description : This volume brings together information on membrane organization and dynamics from a variety of spectroscopic, microscopic and simulation approaches, spanning a broad range of time scales. The implication of such dynamic information on membrane function in health and disease is a topic of contemporary interest. The chapters cover various aspects of membrane lipid and protein dynamics, explored using a battery of experimental and theoretical approaches. The synthesis of information and knowledge gained by utilizing multiple approaches will provide the reader with a comprehensive understanding of the underlying membrane dynamics and function, which will help to develop robust dynamic models for the understanding of membrane function in healthy and diseased states. In the last few years, crystal structures of an impressive number of membrane proteins have been reported, thanks to tremendous advances in membrane protein crystallization techniques. Some of these recently solved structures belong to the G protein-coupled receptor (GPCR) family, which are particularly difficult to crystallize due to their intrinsic flexibility. Nonetheless, these static structures do not provide the necessary information to understand the function of membrane proteins in the complex membrane milieu. This volume will address the dynamic nature of membrane proteins within the membrane and will provide the reader with an up-to date overview of the theory and practical approaches that can be used. This volume will be invaluable to researchers working in a wide range of scientific areas, from biochemistry and molecular biology to biophysics and protein science. Students of these fields will also find this volume very useful. This book will also be of great use to those who are interested in the dynamic nature of biological processes.


Serotonin

Author by : Paul M. Pilowsky
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 43
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Description : Serotonin: The Mediator That Spans Evolution provides a comprehensive review of the widespread roles for serotonin in respiratory, cardiovascular and thermoregulatory control, and for growth and development in early life. This important resource highlights serotonin’s role in normal (unstressed) conditions, and in response to a variety of physiological stressors. It focuses on new animal models, comparing and contrasting data from mice and rats. In addition, the book compares and contrasts the physiological effects of brain and blood serotonin systems and includes new data suggesting that the influence of serotonin is in part through the regulation of gene expression. Finally, it discusses the role of serotonin system dysfunction in a variety of pathophysiological conditions, including sleep apnea, obesity and hypertension, and presents compelling evidence that this dysfunction is involved in Sudden Infant Death Syndrome (SIDS). Includes the latest information on new animal models of serotonin system dysfunction Explores the wide scope of serotonin’s influence on multiple organ and physiological systems Highlights the autonomous functioning of the brain and body serotonin systems Provides compelling evidence of serotonin dysfunction in SIDS, a leading cause of death in infancy


Multi Scale Computational Studies Of Molecular Mechanisms In The Function Of Membrane Proteins In The Family Of Neurotransmitter Transporters

Author by : Sebastian Stolzenberg
Languange : en
Publisher by : Unknown
Format Available : PDF, ePub, Mobi
Total Read : 31
Total Download : 409
File Size : 48,6 Mb
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Description : In my thesis work, I investigate functional mechanisms of complex molecular machines in the cell membrane that carry out the transport (reuptake) of neurotransmitter molecules into the cell. I apply and develop methods of computational biophysics to reveal and quantify the molecular transport process that is essential for the ability of the cell to continue to signal. Such detailed understanding is highly significant because dysfunction of these transporter proteins is known to relate to depression, epilepsy and strokes, and to be involved in neurodegenerative diseases, such as Alzheimer's or Parkinson's disease. The mechanistic insights gained from the studies presented in this thesis pertain to (1) a conformational transition in the substrate translocation mechanism of glutamate transporters, and (2) allosteric changes in the substrate transport mechanism of the neurotransmitter-sodium symporter protein family: For the family of glutamate transporters, a major finding is that transient exposure of a protein-protein interface to solvent facilitates the conformational transition of the transporter and allows functionally relevant chloride ions to bind to the interface. In the study of neurotransmitter-sodium symporters, a major discovery is the identification of common allosteric pathways of pairwise interaction changes that connect the intra- with the extracellular side of the transporter. The computational approaches that enabled these mechanistic insights include Motion Planning, mixed Elastic Network Models, (targeted) Molecular Dynamics simulations, Free Energy Perturbations, and various statistical analysis methods.


Advances In Planar Lipid Bilayers And Liposomes

Author by : H. Ti Tien
Languange : en
Publisher by : Gulf Professional Publishing
Format Available : PDF, ePub, Mobi
Total Read : 49
Total Download : 900
File Size : 47,8 Mb
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Description : The lipid bilayer is central to life, as all living organisms possess a lipid bilayer structure, thereby underlying the lipid bilayer principle of biomembranes. The lipid bilayer principle and its applications are the main theme of this new book series. This new series on bilayer lipid membranes (BLMs and liposomes) include invited chapters on a broad range of topics, from theoretical investigations, specific studies, experimental methods, to practical applications. Written for newcomers, experienced scientists, and those who are not familiar with these specific research areas, the Series covers all aspects of lipid bilayer investigations, both fundamental and applied. * Covers a broad range of topics ranging from theoretical research, specific studies, experimental methods, to practical applications * Authoritative timely reviews by experts in this field * Indispensable source of information for new scientists


Introduction To Proteins

Author by : Amit Kessel
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 21
Total Download : 552
File Size : 50,9 Mb
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Description : As the tools and techniques of structural biophysics assume greater roles in biological research and a range of application areas, learning how proteins behave becomes crucial to understanding their connection to the most basic and important aspects of life. With more than 350 color images throughout, Introduction to Proteins: Structure, Function, and Motion presents a unified, in-depth treatment of the relationship between the structure, dynamics, and function of proteins. Taking a structural–biophysical approach, the authors discuss the molecular interactions and thermodynamic changes that transpire in these highly complex molecules. The text incorporates various biochemical, physical, functional, and medical aspects. It covers different levels of protein structure, current methods for structure determination, energetics of protein structure, protein folding and folded state dynamics, and the functions of intrinsically unstructured proteins. The authors also clarify the structure–function relationship of proteins by presenting the principles of protein action in the form of guidelines. This comprehensive, color book uses numerous proteins as examples to illustrate the topics and principles and to show how proteins can be analyzed in multiple ways. It refers to many everyday applications of proteins and enzymes in medical disorders, drugs, toxins, chemical warfare, and animal behavior. Downloadable questions for each chapter are available at CRC Press Online.


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
Total Download : 310
File Size : 47,8 Mb
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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.


Kernel Methods In Computational Biology

Author by : Managing Director of the Max Planck Institute for Biological Cybernetics in Tubingen Germany Profe Bernhard Scholkopf
Languange : en
Publisher by : MIT Press
Format Available : PDF, ePub, Mobi
Total Read : 61
Total Download : 665
File Size : 50,7 Mb
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Description : A Primer on Molecular Biology. A Primer on Kernel Methods. Support Vector Machine Applications in Computational Biology. Inexact Matching String Kernels for Protein Classification. Fast Kernels for String and Tree Matching. Local Alignment Kernels for Biological Sequences. Kernels for Graphs. Diffusion Kernels. A Kernel for Protein Secondary Structure Prediction. Heterogeneous Data Comparsion and Gene Selection with Kernel Canonical Correlation Analysis. Kernel-Based Integration of Genomic Data Using Semdefinite Programming. Protein Classification via Kernel Matrix Completion. Accurate Splice Site Detection for Caenorhabditid elegans. Gene Espression Analysis: Joint Feature Selection and Classifier Design. Gene Selection for Microarray Data.


Advances In Computational Biology

Author by : Luis F. Castillo
Languange : en
Publisher by : Springer Science & Business Media
Format Available : PDF, ePub, Mobi
Total Read : 52
Total Download : 163
File Size : 50,9 Mb
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Description : This volume compiles accepted contributions for the 2nd Edition of the Colombian Computational Biology and Bioinformatics Congress CCBCOL, after a rigorous review process in which 54 papers were accepted for publication from 119 submitted contributions. Bioinformatics and Computational Biology are areas of knowledge that have emerged due to advances that have taken place in the Biological Sciences and its integration with Information Sciences. The expansion of projects involving the study of genomes has led the way in the production of vast amounts of sequence data which needs to be organized, analyzed and stored to understand phenomena associated with living organisms related to their evolution, behavior in different ecosystems, and the development of applications that can be derived from this analysis.


Proteins Advances In Research And Application 2012 Edition

Author by : Anonim
Languange : en
Publisher by : ScholarlyEditions
Format Available : PDF, ePub, Mobi
Total Read : 53
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File Size : 52,9 Mb
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Description : Proteins—Advances in Research and Application: 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Proteins. The editors have built Proteins—Advances in Research and Application: 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Proteins in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Proteins—Advances in Research and Application: 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.


Computational Biophysics Of The Skin

Author by : Bernard Querleux
Languange : en
Publisher by : CRC Press
Format Available : PDF, ePub, Mobi
Total Read : 85
Total Download : 624
File Size : 47,9 Mb
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Description : The accessibility of the skin in vivo has resulted in the development of non-invasive methods in the past 40 years that offer accurate measurements of skin properties and structures from microscopic to macroscopic levels. However, the mechanisms involved in these properties are still only partly understood. Similar to many other domains, including biomedical engineering, numerical modeling has appeared as a complementary key actor for improving our knowledge of skin physiology. This book presents, for the first time, the contributions that focus on scientific computing and numerical modeling to offer a deeper understanding of the mechanisms involved in skin physiology. The book is structured around some skin properties and functions, including optical and biomechanical properties and skin barrier function and homeostasis, with—for each of them—several chapters that describe either biological or physical models at different scales.


Membrane Structural Biology

Author by : Mary Luckey
Languange : en
Publisher by : Cambridge University Press
Format Available : PDF, ePub, Mobi
Total Read : 61
Total Download : 585
File Size : 45,7 Mb
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Description : This textbook provides a strong foundation and a clear overview for students of membrane biology and an invaluable synthesis of cutting-edge research for working scientists. The text retains its clear and engaging style, providing a solid background in membrane biochemistry, while also incorporating the approaches of biophysics, genetics and cell biology to investigations of membrane structure, function and biogenesis to provide a unique overview of this fast-moving field. A wealth of new high resolution structures of membrane proteins are presented, including the Na/K pump and a receptor-G protein complex, offering exciting insights into how they function. All key tools of current membrane research are described, including detergents and model systems, bioinformatics, protein-folding methodology, crystallography and diffraction, and molecular modeling. This comprehensive and up-to-date text, emphasising the correlations between membrane research and human health, provides a solid foundation for all those working in this field.


Chemical And Biochemical Approaches For The Study Of Anesthetic Function

Author by : Anonim
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 88
Total Download : 142
File Size : 45,7 Mb
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Description : Chemical and Biochemical Approaches for the Study of Anesthetic Function, Part A, Volume 602 assembles new information on our understanding of anesthesia. This latest release in the series includes sections on how physical accuracy leads to biological relevance, best practices for simulating ligand-gated ion channels interacting with general anesthetics, computational approaches for studying voltage-gated ion channels modulation by general anesthetics, anesthetic parameterization, pharmacophore QSAR, QM, ONIOM, and kinetic modeling of electrophysiology data. We have selected the primary experts to write about each approach This provides one-stop shopping for all the means of addressing this complex question Anesthesia is enormously important as almost everybody receives it at some point


Cell Surface Receptors Advances In Research And Application 2012 Edition

Author by : Anonim
Languange : en
Publisher by : ScholarlyEditions
Format Available : PDF, ePub, Mobi
Total Read : 47
Total Download : 507
File Size : 54,5 Mb
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Description : Cell Surface Receptors—Advances in Research and Application: 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Cell Surface Receptors. The editors have built Cell Surface Receptors—Advances in Research and Application: 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Cell Surface Receptors in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Cell Surface Receptors—Advances in Research and Application: 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.


Protein Bioinformatics

Author by : M. Michael Gromiha
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 83
Total Download : 727
File Size : 42,8 Mb
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Description : One of the most pressing tasks in biotechnology today is to unlock the function of each of the thousands of new genes identified every day. Scientists do this by analyzing and interpreting proteins, which are considered the task force of a gene. This single source reference covers all aspects of proteins, explaining fundamentals, synthesizing the latest literature, and demonstrating the most important bioinformatics tools available today for protein analysis, interpretation and prediction. Students and researchers of biotechnology, bioinformatics, proteomics, protein engineering, biophysics, computational biology, molecular modeling, and drug design will find this a ready reference for staying current and productive in this fast evolving interdisciplinary field. Explains all aspects of proteins including sequence and structure analysis, prediction of protein structures, protein folding, protein stability, and protein interactions Presents a cohesive and accessible overview of the field, using illustrations to explain key concepts and detailed exercises for students.


Multiscale Dynamics Simulations

Author by : Dennis R. Salahub
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 84
Total Download : 448
File Size : 44,6 Mb
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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.


Membrane Proteins Engineering Purification And Crystallization

Author by : Anonim
Languange : en
Publisher by : Academic Press
Format Available : PDF, ePub, Mobi
Total Read : 53
Total Download : 654
File Size : 41,7 Mb
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Description : Membrane Proteins – Engineering, Purification and Crystallization, a volume of Methods In Enzymology, encompasses chapters from the leading experts in the area of membrane protein biology. The chapters provide a brief overview of the topics covered and also outline step-by-step protocol for the interested audience. Illustrations and case example images are included wherever appropriate to help the readers understand the schematics and general experimental outlines. Volume of Methods In Enzymology Contains a collection of a diverse array of topics in the area of membrane protein biology ranging from recombinant expression, isolation, functional characterization, biophysical studies and crystallization


London Dispersion Forces In Molecules Solids And Nano Structures

Author by : János Ángyán
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 78
Total Download : 753
File Size : 43,8 Mb
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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.


Machine Learning In Chemistry

Author by : Hugh M Cartwright
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 22
Total Download : 443
File Size : 45,7 Mb
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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
Format Available : PDF, ePub, Mobi
Total Read : 45
Total Download : 528
File Size : 40,6 Mb
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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.


Understanding Hydrogen Bonds

Author by : Sławomir J Grabowski
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 77
Total Download : 548
File Size : 49,8 Mb
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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.


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 : 20
Total Download : 430
File Size : 45,5 Mb
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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.


Theoretical Chemistry For Electronic Excited States

Author by : Michael A Robb
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 87
Total Download : 402
File Size : 44,6 Mb
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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.


Cold Chemistry

Author by : Olivier Dulieu
Languange : en
Publisher by : Royal Society of Chemistry
Format Available : PDF, ePub, Mobi
Total Read : 17
Total Download : 172
File Size : 43,5 Mb
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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 : 80
Total Download : 989
File Size : 48,5 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.