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Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions Author
ISBN-10 9780128020180
Release 2015-11-16
Pages 330
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Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in the biosciences Provides cutting-edge developments in protein chemistry and structural biology Chapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students



Advances in Protein Chemistry and Structural Biology

Advances in Protein Chemistry and Structural Biology Author
ISBN-10 9780128003732
Release 2014-03-11
Pages 488
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This eclectic volume features two major topics: applications of mass spectrometry in bioscience; and computational methods for analysis of protein structure and interactions with other macromolecules. Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins. Each thematically organized volume is guest edited by leading experts in a broad range of protein-related topics. Describes advances in application of powerful techniques in a wide bioscience area Chapters are written by authorities in their field Targeted to a wide audience of researchers, specialists, and students The information provided in the volume is well supported by a number of high quality illustrations, figures, and tables



Comprehensive Biomaterials II

Comprehensive Biomaterials II Author Paul Ducheyne
ISBN-10 9780081006924
Release 2017-05-18
Pages 4858
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Comprehensive Biomaterials II, Second Edition brings together the myriad facets of biomaterials into one expertly-written series of edited volumes. Articles address the current status of nearly all biomaterials in the field, their strengths and weaknesses, their future prospects, appropriate analytical methods and testing, device applications and performance, emerging candidate materials as competitors and disruptive technologies, research and development, regulatory management, commercial aspects, and applications, including medical applications. Detailed coverage is given to both new and emerging areas and the latest research in more traditional areas of the field. Particular attention is given to those areas in which major recent developments have taken place. This new edition, with 75% new or updated articles, will provide biomedical scientists in industry, government, academia, and research organizations with an accurate perspective on the field in a manner that is both accessible and thorough. Reviews the current status of nearly all biomaterials in the field by analyzing their strengths and weaknesses, performance, and future prospects Covers all significant emerging technologies in areas such as 3D printing of tissues, organs and scaffolds, cell encapsulation; multimodal delivery, cancer/vaccine - biomaterial applications, neural interface understanding, materials used for in situ imaging, and infection prevention and treatment Effectively describes the many modern aspects of biomaterials from basic science, to clinical applications



Computational Molecular Modelling in Structural Biology

Computational Molecular Modelling in Structural Biology Author
ISBN-10 9780128139172
Release 2018-09-05
Pages 152
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Computational Molecular modelling in Structural Biology, Volume 113, the latest release in the Advances in Protein Chemistry and Structural Biology, highlights new advances in the field, with this new volume presenting interesting chapters on charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping, and Computational Methods to Discover Compounds for the Treatment of Chagas Disease. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Advances in Protein Chemistry and Structural Biology series Updated, with the latest information on Computational Molecular Modelling in Structural Biology



Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Author Mihai V. Putz
ISBN-10 9783642327506
Release 2013-02-01
Pages 236
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The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.



Structural and Mechanistic Enzymology

Structural and Mechanistic Enzymology Author
ISBN-10 9780123983183
Release 2012-10-22
Pages 472
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Both strategies for investigation (computational and experimental) in structural and mechanistic Enzymology have developed to some extent independently. However, over the last few years a trend has emerged for strengthening their integration. This combination not only brings together computations and experiments focused on the same enzymatic problems, but also provides complementary insights into the investigated properties and has a powerful synergy effect. This thematic volume of Advances in Protein Chemistry and Structural Biology focuses on the recent success in structural and mechanistic enzymology and has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches. The selected contributions demonstrate how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design. Focuses on the recent success in structural and mechanistic enzymology Has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches Demonstrates how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design



Catalytic RNA

Catalytic RNA Author
ISBN-10 9780123812872
Release 2013-10-21
Pages 248
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This special volume of Progress in Molecular Biology and Translational Science focuses on catalytic RNA. Written by experts in the field, the reviews cover a range of topics, from hammerhead ribozymes to spliceosome catalysis to Varkud satellite and hairpin ribozymes. Contributions from leading authorities Informs and updates on all the latest developments in the field



Epi Informatics

Epi Informatics Author Jose Medina-Franco
ISBN-10 9780128028094
Release 2016-02-24
Pages 440
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Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes features multidisciplinary strategies with strong computational approaches that have led to the successful discovery and/or optimization of compounds that act as modulators of epigenetic targets. This book is intended for all those using or wanting to learn more about computational methodologies in epigenetic drug discovery, including molecular modelers, informaticians, pharmaceutical scientists, and medicinal chemists. With a better understanding of different molecular modeling and cheminformatic approaches, readers can incorporate these techniques into their own drug discovery projects that may involve chemical synthesis and medium- or high-throughput screening. In addition, this book highlights the significance of epigenetic targets to the public health for molecular modelers and chemoinformatians. The goal of this reference is to stimulate ongoing multidisciplinary research and to further improve current computational methodologies and workflows in order to accelerate the discovery and development of epi-drugs and epi-probes. Focuses on the discovery of epi-drugs as candidates to be used in therapy including combined therapies Describes new computational methodologies and screening assays utilizing recent and emerging novel structural data Highlights the discovery, development and optimization of epi-probes, which are molecular probes that elucidate epigenetic mechanisms Includes important topics such as computational-guided optimization of epi-hits, virtual screening to identify novel compounds for epigenetic targets, development and mining of epigenetic molecular databases, SAR modeling of screening data and much more



Combined Quantum Mechanical and Molecular Mechanical Methods

Combined Quantum Mechanical and Molecular Mechanical Methods Author Jiali Gao
ISBN-10 0841235902
Release 1998
Pages 310
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Combined quantum mechanical and molecular mechanical methods (QM/MM) are one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. In such a method a relatively small part of the system (e.g., the solute) is analyzed through quantum mechanics and the remainder (e.g., the solvent) is represented through molecular mechanics, thus combining the accuracy of one method with the efficiency of the other. This book provides an in-depth survey of the methods and their applications in chemistry and biochemistry.



Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes Author Adam Liwo
ISBN-10 9783642285547
Release 2013-07-17
Pages 810
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Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over the world, address the theory and practice of computer simulation techniques in the study of biological phenomena. The chapters are grouped into four thematic sections dealing with the following topics: the methodology of molecular simulations; applications of molecular simulations; bioinformatics methods and use of experimental information in molecular simulations; and selected applications of molecular quantum mechanics. The book includes an introductory chapter written by Harold A. Scheraga, one of the true pioneers in simulation studies of biomacromolecules.



Peptide Solvation and H bonds

Peptide Solvation and H bonds Author
ISBN-10 9780080463568
Release 2006-03-02
Pages 312
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Volume 72, Peptide Solvation and H-bonds, addresses the role of peptide backbone solvation in the energetics of protein folding. Particular attention is focused on modeling and computation. This volume will be of particular interest to biophysicists and structural biologists. Challenges the longstanding and basic assumptions of structural biology Discusses how to solve the problem of protein structure prediction Addresses the quantitation of the energetics of folding



Molecular Modeling and Simulation

Molecular Modeling and Simulation Author Tamar Schlick
ISBN-10 9780387224640
Release 2013-04-18
Pages 635
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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text



Computational Biophysics of Membrane Proteins

Computational Biophysics of Membrane Proteins Author Carmen Domene
ISBN-10 9781782624905
Release 2016-12-05
Pages 274
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Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.



Innovations in Biomolecular Modeling and Simulations

Innovations in Biomolecular Modeling and Simulations Author Tamar Schlick
ISBN-10 9781849734615
Release 2012
Pages 380
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The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.



Modelling of Biomolecular Structures and Mechanisms

Modelling of Biomolecular Structures and Mechanisms Author Alberte Pullman
ISBN-10 0792331028
Release 1995-01-01
Pages 479
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Gathering together a number of the best experts in the world, the 27th Jerusalem Symposium was devoted to the theme of the modelling of biomolecular structures and mechanisms. As a result of recent growth in both importance and audience, the papers contained in this volume present a thorough evaluation of the status of the present knowledge in this field. The main topics covered by this year's Symposium include nucleic acids and their interactions, proteins and their interactions, membranes and their interactions, enzymatic processes and the pharmacological and medical aspects of these subjects. Readers will benefit from the interdisciplinary approach which provides an extensive coverage of both theoretical and experimental advances.



Nutrient Metabolism

Nutrient Metabolism Author Martin Kohlmeier
ISBN-10 9780123877888
Release 2015-05-12
Pages 898
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Nutrient Metabolism, Second Edition, provides a comprehensive overview of the supply and use of nutrients in the human body and how the body regulates intake. Chapters detail the principles determining digestion and absorption of food ingredients and how these compounds and their metabolites get into the brain, cross the placenta and pass through the kidneys. Each nutrient’s coverage contains a nutritional summary that describes its function, its food sources, dietary requirements, potential health risks if deficient, and impact of excessive intake. This handbook contains the latest information on the scope of structures, processes, genes and cofactors involved in maintaining a healthy balance of nutrient supplies. Of interest to a wide range of professionals because nutrient issues connect to so many audiences, the book contains a useful link to dietary supplements. Latest research findings on health and clinical effects of nutrients and of interventions affecting nutrient supply or metabolism Each nutrient covered contains a nutritional summary describing its function, food sources, dietary requirements, potential health risks if deficient, and impact of excessive intake. Nutrient information immediately accessible--from source to effect--in one volume



Molecular Modelling for Beginners

Molecular Modelling for Beginners Author Alan Hinchliffe
ISBN-10 9781119964810
Release 2011-08-17
Pages 428
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A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.