Modeling Of Protein Ligand Interactions

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Protein-Ligand Interactions

Author : Holger Gohlke
Publisher : John Wiley & Sons
ISBN 13 : 3527329668
Total Pages : 361 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Protein-Ligand Interactions by : Holger Gohlke

Download or read book Protein-Ligand Interactions written by Holger Gohlke and published by John Wiley & Sons. This book was released on 2012-05-21 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.

Protein-Ligand Interactions

Author : Mark A. Williams
Publisher : Humana
ISBN 13 : 9781493958733
Total Pages : 0 pages
Book Rating : 4.9/5 (587 download)

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Book Synopsis Protein-Ligand Interactions by : Mark A. Williams

Download or read book Protein-Ligand Interactions written by Mark A. Williams and published by Humana. This book was released on 2016-11-17 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proteins are the cell’s workers, their messengers and overseers. In these roles, proteins specifically bind small molecules, nucleic acid and other protein partners. Cellular systems are closely regulated and biologically significant changes in populations of particular protein complexes correspond to very small variations of their thermodynamics or kinetics of reaction. Interfering with the interactions of proteins is the dominant strategy in the development of new pharmaceuticals. Protein Ligand Interactions: Methods and Applications, Second Edition provides a complete introduction to common and emerging procedures for characterizing the interactions of individual proteins. From the initial discovery of natural substrates or potential drug leads, to the detailed quantitative understanding of the mechanism of interaction, all stages of the research process are covered with a focus on those techniques that are, or are anticipated to become, widely accessible and performable with mainstream commercial instrumentation. Written in the highly successful Methods in Molecular Biology series format, chapters contain introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and accessible, Protein Ligand Interactions: Methods and Applications, Second Edition serves as an ideal guide for researchers new to the field of biophysical characterization of protein interactions – whether they are beginning graduate students or experts in allied areas of molecular cell biology, microbiology, pharmacology, medicinal chemistry or structural biology.

Protein-Ligand Interactions

Author : Hans-Joachim Böhm
Publisher : John Wiley & Sons
ISBN 13 : 3527605517
Total Pages : 262 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Protein-Ligand Interactions by : Hans-Joachim Böhm

Download or read book Protein-Ligand Interactions written by Hans-Joachim Böhm and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed. An up-to-date presentation of an eternally young topic, this book is an indispensable information source for chemists, biochemists and pharmacologists dealing with the binding of ligands to proteins.

High Performance Computing in Science and Engineering, Garching/Munich 2007

Author : Siegfried Wagner
Publisher : Springer Science & Business Media
ISBN 13 : 3540691820
Total Pages : 700 pages
Book Rating : 4.5/5 (46 download)

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Book Synopsis High Performance Computing in Science and Engineering, Garching/Munich 2007 by : Siegfried Wagner

Download or read book High Performance Computing in Science and Engineering, Garching/Munich 2007 written by Siegfried Wagner and published by Springer Science & Business Media. This book was released on 2008-10-22 with total page 700 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the fourth time, the Leibniz Supercomputing Centre (LRZ) and the Com- tence Network for Technical, Scienti c High Performance Computing in Bavaria (KONWIHR) publishes the results from scienti c projects conducted on the c- puter systems HLRB I and II (High Performance Computer in Bavaria). This book reports the research carried out on the HLRB systems within the last three years and compiles the proceedings of the Third Joint HLRB and KONWIHR Result and Reviewing Workshop (3rd and 4th December 2007) in Garching. In 2000, HLRB I was the rst system in Europe that was capable of performing more than one Tera op/s or one billion oating point operations per second. In 2006 it was replaced by HLRB II. After a substantial upgrade it now achieves a peak performance of more than 62 Tera op/s. To install and operate this powerful system, LRZ had to move to its new facilities in Garching. However, the situation regarding the need for more computation cycles has not changed much since 2000. The demand for higher performance is still present, a trend that is likely to continue for the foreseeable future. Other resources like memory and disk space are currently in suf cient abundance on this new system.

Structural Biology in Drug Discovery

Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
ISBN 13 : 1118900502
Total Pages : 1437 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Structural Biology in Drug Discovery by : Jean-Paul Renaud

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1437 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Protein Interactions: Computational Methods, Analysis And Applications

Author : M Michael Gromiha
Publisher : World Scientific
ISBN 13 : 9811211884
Total Pages : 424 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Protein Interactions: Computational Methods, Analysis And Applications by : M Michael Gromiha

Download or read book Protein Interactions: Computational Methods, Analysis And Applications written by M Michael Gromiha and published by World Scientific. This book was released on 2020-03-05 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is indexed in Chemical Abstracts ServiceThe interactions of proteins with other molecules are important in many cellular activities. Investigations have been carried out to understand the recognition mechanism, identify the binding sites, analyze the the binding affinity of complexes, and study the influence of mutations on diseases. Protein interactions are also crucial in structure-based drug design.This book covers computational analysis of protein-protein, protein-nucleic acid and protein-ligand interactions and their applications. It provides up-to-date information and the latest developments from experts in the field, using illustrations to explain the key concepts and applications. This volume can serve as a single source on comparative studies of proteins interacting with proteins/DNAs/RNAs/carbohydrates and small molecules.

Computational Design of Ligand Binding Proteins

Author : Barry L. Stoddard
Publisher : Humana
ISBN 13 : 9781493935673
Total Pages : 0 pages
Book Rating : 4.9/5 (356 download)

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Book Synopsis Computational Design of Ligand Binding Proteins by : Barry L. Stoddard

Download or read book Computational Design of Ligand Binding Proteins written by Barry L. Stoddard and published by Humana. This book was released on 2016-04-20 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides a collection of protocols and approaches for the creation of novel ligand binding proteins, compiled and described by many of today's leaders in the field of protein engineering. Chapters focus on modeling protein ligand binding sites, accurate modeling of protein-ligand conformational sampling, scoring of individual docked solutions, structure-based design program such as ROSETTA, protein engineering, and additional methodological approaches. Examples of applications include the design of metal-binding proteins and light-induced ligand binding proteins, the creation of binding proteins that also display catalytic activity, and the binding of larger peptide, protein, DNA and RNA ligands. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.

Protein Conformational Dynamics

Author : Ke-li Han
Publisher : Springer Science & Business Media
ISBN 13 : 3319029703
Total Pages : 488 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Protein Conformational Dynamics by : Ke-li Han

Download or read book Protein Conformational Dynamics written by Ke-li Han and published by Springer Science & Business Media. This book was released on 2014-01-20 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses how biological molecules exert their function and regulate biological processes, with a clear focus on how conformational dynamics of proteins are critical in this respect. In the last decade, the advancements in computational biology, nuclear magnetic resonance including paramagnetic relaxation enhancement, and fluorescence-based ensemble/single-molecule techniques have shown that biological molecules (proteins, DNAs and RNAs) fluctuate under equilibrium conditions. The conformational and energetic spaces that these fluctuations explore likely contain active conformations that are critical for their function. More interestingly, these fluctuations can respond actively to external cues, which introduces layers of tight regulation on the biological processes that they dictate. A growing number of studies have suggested that conformational dynamics of proteins govern their role in regulating biological functions, examples of this regulation can be found in signal transduction, molecular recognition, apoptosis, protein / ion / other molecules translocation and gene expression. On the experimental side, the technical advances have offered deep insights into the conformational motions of a number of proteins. These studies greatly enrich our knowledge of the interplay between structure and function. On the theoretical side, novel approaches and detailed computational simulations have provided powerful tools in the study of enzyme catalysis, protein / drug design, protein / ion / other molecule translocation and protein folding/aggregation, to name but a few. This work contains detailed information, not only on the conformational motions of biological systems, but also on the potential governing forces of conformational dynamics (transient interactions, chemical and physical origins, thermodynamic properties). New developments in computational simulations will greatly enhance our understanding of how these molecules function in various biological events.

Molecular Modeling of Proteins

Author : Andreas Kukol
Publisher : Humana Press
ISBN 13 : 9781493954919
Total Pages : 474 pages
Book Rating : 4.9/5 (549 download)

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Book Synopsis Molecular Modeling of Proteins by : Andreas Kukol

Download or read book Molecular Modeling of Proteins written by Andreas Kukol and published by Humana Press. This book was released on 2017-04-30 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of Proteins, Second Edition provides a theoretical background of various methods available and enables non-specialists to apply methods to their problems by including updated chapters and new material not covered in the first edition. This detailed volume opens by featuring classical and advanced simulation methods as well as methods to set-up complex systems such as lipid membranes and membrane proteins and continues with chapters devoted to the simulation and analysis of conformational changes of proteins, computational methods for protein structure prediction, usage of experimental data in combination with computational techniques, as well as protein-ligand interactions, which are relevant in the drug design process. Written for the highly successful Methods in Molecular Biology series, chapters include thorough introductions, step-by-step instructions and notes on troubleshooting and avoiding common pitfalls. Update-to-date and authoritative, Molecular Modeling of Proteins, Second Edition aims to aid researchers in the physical, chemical and biosciences interested in utilizing this powerful technology.

Biophysical Approaches Determining Ligand Binding to Biomolecular Targets

Author : Alberto Podjarny
Publisher : Royal Society of Chemistry
ISBN 13 : 1849732663
Total Pages : 373 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Biophysical Approaches Determining Ligand Binding to Biomolecular Targets by : Alberto Podjarny

Download or read book Biophysical Approaches Determining Ligand Binding to Biomolecular Targets written by Alberto Podjarny and published by Royal Society of Chemistry. This book was released on 2011-04-01 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: The binding of small ligands to biological molecules is central to most aspects of biological function. The past twenty years has seen the development of an increasing armoury of biophysical methods that not only detect such binding, but also provide varying degrees of information about the kinetics, thermodynamics and structural aspects of the process. These methods have received increasing attention with the growth in more rational approaches to drug discovery and design. This book reviews the latest advances in the application of biophysics to the study of ligand binding. It provides a complete overview of current techniques to identify ligands, characterise their binding sites and understand their binding mechanisms. Particular emphasis is given to the combined use of different techniques and their relative strengths and weaknesses. Consistency in the way each technique is described makes it easy for readers to select the most suitable protocol for their research. The introduction explains why some techniques are more suitable than others and emphasizes the possible synergies between them. The following chapters, all written by a specialist in the particular technique, focus on each method individually. The book finishes by describing how several complimentary techniques can be used together for maximum effectiveness. This book is suitable for biomolecular scientists at graduate or post-doctoral level in academia and industry. Biologists and chemists will also find it a useful introduction to the techniques available.

Applied Biophysics for Drug Discovery

Author : Donald Huddler
Publisher : John Wiley & Sons
ISBN 13 : 111909948X
Total Pages : 148 pages
Book Rating : 4.1/5 (19 download)

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Book Synopsis Applied Biophysics for Drug Discovery by : Donald Huddler

Download or read book Applied Biophysics for Drug Discovery written by Donald Huddler and published by John Wiley & Sons. This book was released on 2017-10-02 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied Biophysics for Drug Discovery is a guide to new techniques and approaches to identifying and characterizing small molecules in early drug discovery. Biophysical methods are reasserting their utility in drug discovery and through a combination of the rise of fragment-based drug discovery and an increased focus on more nuanced characterisation of small molecule binding, these methods are playing an increasing role in discovery campaigns. This text emphasizes practical considerations for selecting and deploying core biophysical method, including but not limited to ITC, SPR, and both ligand-detected and protein-detected NMR. Topics covered include: • Design considerations in biophysical-based lead screening • Thermodynamic characterization of protein-compound interactions • Characterizing targets and screening reagents with HDX-MS • Microscale thermophoresis methods (MST) • Screening with Weak Affinity Chromatography • Methods to assess compound residence time • 1D-NMR methods for hit identification • Protein-based NMR methods for SAR development • Industry case studies integrating multiple biophysical methods This text is ideal for academic investigators and industry scientists planning hit characterization campaigns or designing and optimizing screening strategies.

Explainable AI: Interpreting, Explaining and Visualizing Deep Learning

Author : Wojciech Samek
Publisher : Springer Nature
ISBN 13 : 3030289540
Total Pages : 435 pages
Book Rating : 4.0/5 (32 download)

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Book Synopsis Explainable AI: Interpreting, Explaining and Visualizing Deep Learning by : Wojciech Samek

Download or read book Explainable AI: Interpreting, Explaining and Visualizing Deep Learning written by Wojciech Samek and published by Springer Nature. This book was released on 2019-09-10 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of “intelligent” systems that can take decisions and perform autonomously might lead to faster and more consistent decisions. A limiting factor for a broader adoption of AI technology is the inherent risks that come with giving up human control and oversight to “intelligent” machines. For sensitive tasks involving critical infrastructures and affecting human well-being or health, it is crucial to limit the possibility of improper, non-robust and unsafe decisions and actions. Before deploying an AI system, we see a strong need to validate its behavior, and thus establish guarantees that it will continue to perform as expected when deployed in a real-world environment. In pursuit of that objective, ways for humans to verify the agreement between the AI decision structure and their own ground-truth knowledge have been explored. Explainable AI (XAI) has developed as a subfield of AI, focused on exposing complex AI models to humans in a systematic and interpretable manner. The 22 chapters included in this book provide a timely snapshot of algorithms, theory, and applications of interpretable and explainable AI and AI techniques that have been proposed recently reflecting the current discourse in this field and providing directions of future development. The book is organized in six parts: towards AI transparency; methods for interpreting AI systems; explaining the decisions of AI systems; evaluating interpretability and explanations; applications of explainable AI; and software for explainable AI.

Computational and Structural Approaches to Drug Discovery

Author : Robert M. Stroud
Publisher : Royal Society of Chemistry
ISBN 13 : 0854043659
Total Pages : 171 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Computational and Structural Approaches to Drug Discovery by : Robert M. Stroud

Download or read book Computational and Structural Approaches to Drug Discovery written by Robert M. Stroud and published by Royal Society of Chemistry. This book was released on 2008 with total page 171 pages. Available in PDF, EPUB and Kindle. Book excerpt: This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.

Protein-ligand Interactions, Structure and Spectroscopy

Author : Stephen E. Harding
Publisher : Oxford University Press, USA
ISBN 13 : 9780199637478
Total Pages : 474 pages
Book Rating : 4.6/5 (374 download)

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Book Synopsis Protein-ligand Interactions, Structure and Spectroscopy by : Stephen E. Harding

Download or read book Protein-ligand Interactions, Structure and Spectroscopy written by Stephen E. Harding and published by Oxford University Press, USA. This book was released on 2001 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text on protein-ligand interactions offers a selection of the most useful and easily applied methods and acts as a guide to the principal techniques used.

Bioprocess Engineering

Author : Shijie Liu
Publisher : Newnes
ISBN 13 : 0444595228
Total Pages : 1001 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Bioprocess Engineering by : Shijie Liu

Download or read book Bioprocess Engineering written by Shijie Liu and published by Newnes. This book was released on 2012-11-21 with total page 1001 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bioprocess Engineering involves the design and development of equipment and processes for the manufacturing of products such as food, feed, pharmaceuticals, nutraceuticals, chemicals, and polymers and paper from biological materials. It also deals with studying various biotechnological processes. "Bioprocess Kinetics and Systems Engineering" first of its kind contains systematic and comprehensive content on bioprocess kinetics, bioprocess systems, sustainability and reaction engineering. Dr. Shijie Liu reviews the relevant fundamentals of chemical kinetics-including batch and continuous reactors, biochemistry, microbiology, molecular biology, reaction engineering, and bioprocess systems engineering- introducing key principles that enable bioprocess engineers to engage in the analysis, optimization, design and consistent control over biological and chemical transformations. The quantitative treatment of bioprocesses is the central theme of this book, while more advanced techniques and applications are covered with some depth. Many theoretical derivations and simplifications are used to demonstrate how empirical kinetic models are applicable to complicated bioprocess systems. - Contains extensive illustrative drawings which make the understanding of the subject easy - Contains worked examples of the various process parameters, their significance and their specific practical use - Provides the theory of bioprocess kinetics from simple concepts to complex metabolic pathways - Incorporates sustainability concepts into the various bioprocesses

Structure-Based Drug Discovery

Author : Roderick E Hubbard
Publisher : Royal Society of Chemistry
ISBN 13 : 1847552544
Total Pages : 279 pages
Book Rating : 4.8/5 (475 download)

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Book Synopsis Structure-Based Drug Discovery by : Roderick E Hubbard

Download or read book Structure-Based Drug Discovery written by Roderick E Hubbard and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structure-based drug discovery is a collection of methods that exploits the ability to determine and analyse the three dimensional structure of biological molecules. These methods have been adopted and enhanced to improve the speed and quality of discovery of new drug candidates. After an introductory overview of the principles and application of structure-based methods in drug discovery, this book then describes the essential features of the various methods. Chapters on X-ray crystallography, NMR spectroscopy, and computational chemistry and molecular modelling describe how these particular techniques have been enhanced to support rational drug discovery, with discussions on developments such as high throughput structure determination, probing protein-ligand interactions by NMR spectroscopy, virtual screening and fragment-based drug discovery. The concluding chapters complement the overview of methods by presenting case histories to demonstrate the major impact that structure-based methods have had on discovering drug molecules. Written by international experts from industry and academia, this comprehensive introduction to the methods and practice of structure-based drug discovery not only illustrates leading-edge science but also provides the scientific background for the non-expert reader. The book provides a balanced appraisal of what structure-based methods can and cannot contribute to drug discovery. It will appeal to industrial and academic researchers in pharmaceutical sciences, medicinal chemistry and chemical biology, as well as providing an insight into the field for recent graduates in the biomolecular sciences.

Structure-Based Drug Discovery

Author : Leslie W. Tari
Publisher : Humana Press
ISBN 13 : 9781617795190
Total Pages : 0 pages
Book Rating : 4.7/5 (951 download)

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Book Synopsis Structure-Based Drug Discovery by : Leslie W. Tari

Download or read book Structure-Based Drug Discovery written by Leslie W. Tari and published by Humana Press. This book was released on 2012-01-06 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last decade has seen the confluence of several enabling technologies that have allowed protein crystallographic methods to live up to their true potential. Taken together, the numerous recent advances have made it possible to tackle difficult biological targets with a high probability of success: intact bacterial ribosomes have been structurally elucidated, as well as eukaryotic trans-membrane proteins like the potassium channel and GPCRs. It is now possible for medicinal chemists to have access to structural information on their latest small molecule candidates bound to the therapeutic target within days of compound synthesis, allowing structure guided ligand optimization to occur in "real time". Structure-Based Drug Discovery presents an array of methods used to generate crystal structures of biological macromolecules, how to leverage the structural information to design novel ligands anew, and how to iteratively optimize hits and convert them to leads. Written in the successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and easily accessible, Structure-Based Drug Discovery aims to provide scientists interested in adding SBDD to their arsenal of drug discovery methods with well-honed, up-to-date methodologies.