Enhanced Sampling Methods For Kinetics Of Biomolecules And Application To Triazine Polymers
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Enhanced Sampling Methods For Kinetics Of Biomolecules And Application To Triazine Polymers
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Author : Surl-Hee Ahn
language : en
Publisher:
Release Date : 2018
Enhanced Sampling Methods For Kinetics Of Biomolecules And Application To Triazine Polymers written by Surl-Hee Ahn and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with categories.
Molecular dynamics (MD) simulations are becoming essential tools for many different fields, including biology, chemistry, and materials science, that provide us with a molecular picture of what is really happening at the molecular level for many biophysical phenomena. With MD simulations, we can see how the molecule forms and moves and obtain insight into its mechanisms with higher resolution than experiments. Unfortunately, MD simulations are not without limitations. They are restricted in predictive power because the molecules routinely get "stuck" in metastable states and do not change their conformations for an extended period. Hence, there is currently a huge gap between what MD simulations can model and the timescales of biological processes. Consequently, many methods have been developed for MD simulations over the past few decades to overcome this timescale barrier between MD simulations and biological processes. These are referred to as enhanced sampling methods. We need these methods to overcome the timescale barrier so that critical biophysical phenomena can be observed in a computationally tractable period. Current enhanced sampling methods have demonstrated that they can efficiently obtain thermodynamic and/or kinetic properties. However, there is still a need for an enhanced sampling method that requires little a priori knowledge about the system, is less heuristic, can obtain both thermodynamic and kinetic properties, and can be easily parallelized over the available computational resources for computational efficiency. I will go over several classes of enhanced sampling methods before diving into my new enhanced sampling methods that aim to address the issues mentioned above.
Thermodynamics And Kinetics Of Drug Binding
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Author : György Keserü
language : en
Publisher: John Wiley & Sons
Release Date : 2015-08-17
Thermodynamics And Kinetics Of Drug Binding written by György Keserü and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-17 with Medical categories.
This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.
Free Energy Calculations
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Author : Christophe Chipot
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08
Free Energy Calculations written by Christophe Chipot and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-01-08 with Language Arts & Disciplines categories.
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Molecularly Imprinted Catalysts
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Author : Songjun Li
language : en
Publisher: Elsevier
Release Date : 2015-09-30
Molecularly Imprinted Catalysts written by Songjun Li and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-30 with Technology & Engineering categories.
Molecularly Imprinted Catalysts: Principle, Synthesis, and Applications is the first book of its kind to provide an in-depth overview of molecularly imprinted catalysts and selective catalysis, including technical details, principles of selective catalysis, preparation processes, the catalytically active polymers themselves, and important progress made in this field. It serves as an important reference for scientists, students, and researchers who are working in the areas of molecular imprinting, catalysis, molecular recognition, materials science, biotechnology, and nanotechnology. Comprising a diverse group of experts from prestigious universities and industries across the world, the contributors to this book provide access to the latest knowledge and eye-catching achievements in the field, and an understanding of what progress has been made and to what extent it is being advanced in industry. The first book in the field on molecularly imprinted catalysts (MIPs) Provides a systematic background to selective catalysis, especially the basic concepts and key principles of the different MIP-based catalysts Features state-of-the art presentation of preparation methods and applications of MIPs Written by scientists from prestigious universities and industries across the world, and edited by veteran researchers in molecular imprinting and selective catalysis
Polymer Science And Engineering
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 1994-01-01
Polymer Science And Engineering written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-01-01 with Technology & Engineering categories.
Polymers are used in everything from nylon stockings to commercial aircraft to artificial heart valves, and they have a key role in addressing international competitiveness and other national issues. Polymer Science and Engineering explores the universe of polymers, describing their properties and wide-ranging potential, and presents the state of the science, with a hard look at downward trends in research support. Leading experts offer findings, recommendations, and research directions. Lively vignettes provide snapshots of polymers in everyday applications. The volume includes an overview of the use of polymers in such fields as medicine and biotechnology, information and communication, housing and construction, energy and transportation, national defense, and environmental protection. The committee looks at the various classes of polymersâ€"plastics, fibers, composites, and other materials, as well as polymers used as membranes and coatingsâ€"and how their composition and specific methods of processing result in unparalleled usefulness. The reader can also learn the science behind the technology, including efforts to model polymer synthesis after nature's methods, and breakthroughs in characterizing polymer properties needed for twenty-first-century applications. This informative volume will be important to chemists, engineers, materials scientists, researchers, industrialists, and policymakers interested in the role of polymers, as well as to science and engineering educators and students.
Renewable Polymers
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Author : Vikas Mittal
language : en
Publisher: John Wiley & Sons
Release Date : 2011-11-16
Renewable Polymers written by Vikas Mittal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-16 with Technology & Engineering categories.
Presents the synthesis, technology and processing details of a large range of polymers derived from renewable resources It has been a long-term desire to replace polymers from fossil fuels with the more environmentally friendly polymers generated from renewable resources. Now, with the recent advancements in synthesis technologies and the finding of new functional monomers, research in this field has shown strong potential in generating better property polymers from renewable resources. A text describing these advances in synthesis, processing, and technology of such polymers not only provides the state-of-the-art information to researchers, but also acts to stimulate research in this direction. The contents are based on a wide range of functional monomers and the contributions are written by eminent researchers. Specifically Renewable Polymers: Demonstrates the design, synthesis, properties and applications of plant oil-based polymers Presents an elaborate review of acid mediated polymerization techniques for the generation of green polymers Details the production of polyhydroxyalkanoates (PHA) from olive oil based wastewater Describes the use of atom transfer radical polymerization (ATRP) techniques Reviews the renewable polymers derived from transgenic crop plants Provides an overview of a range of biomass-based polymers Concludes with the recent efforts and approaches exploiting the natural materials in developing drug delivery systems.
Introduction To Reticular Chemistry
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Author : Omar M. Yaghi
language : en
Publisher: John Wiley & Sons
Release Date : 2019-03-22
Introduction To Reticular Chemistry written by Omar M. Yaghi and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-22 with Science categories.
A concise introduction to the chemistry and design principles behind important metal-organic frameworks and related porous materials Reticular chemistry has been applied to synthesize new classes of porous materials that are successfully used for myraid applications in areas such as gas separation, catalysis, energy, and electronics. Introduction to Reticular Chemistry gives an unique overview of the principles of the chemistry behind metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs). Written by one of the pioneers in the field, this book covers all important aspects of reticular chemistry, including design and synthesis, properties and characterization, as well as current and future applications Designed to be an accessible resource, the book is written in an easy-to-understand style. It includes an extensive bibliography, and offers figures and videos of crystal structures that are available as an electronic supplement. Introduction to Reticular Chemistry: -Describes the underlying principles and design elements for the synthesis of important metal-organic frameworks (MOFs) and related materials -Discusses both real-life and future applications in various fields, such as clean energy and water adsorption -Offers all graphic material on a companion website -Provides first-hand knowledge by Omar Yaghi, one of the pioneers in the field, and his team. Aimed at graduate students in chemistry, structural chemists, inorganic chemists, organic chemists, catalytic chemists, and others, Introduction to Reticular Chemistry is a groundbreaking book that explores the chemistry principles and applications of MOFs, COFs, and ZIFs.
Polysaccharides Ii
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Author : Dieter Klemm
language : en
Publisher: Springer
Release Date : 2006-10-06
Polysaccharides Ii written by Dieter Klemm and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-10-06 with Technology & Engineering categories.
This book has the Highest Impact Factor of all publications ranked by ISI within Polymer Science. It contains short and concise reports on physics and chemistry of polymers, each written by the world renowned experts. The book is still valid and useful after 5 or 10 years. The electronic version is available free of charge for standing order customers at: springer.com/series/12/
Innovations And Implementations Of Computer Aided Drug Discovery Strategies In Rational Drug Design
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Author : Sanjeev Kumar Singh
language : en
Publisher: Springer Nature
Release Date : 2021-02-02
Innovations And Implementations Of Computer Aided Drug Discovery Strategies In Rational Drug Design written by Sanjeev Kumar Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-02 with Science categories.
This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.
Combinatorial Methods For Chemical And Biological Sensors
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Author : Radislav A. Potyrailo
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-03-21
Combinatorial Methods For Chemical And Biological Sensors written by Radislav A. Potyrailo and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-03-21 with Science categories.
Chemical sensors are in high demand for applications as varied as water pollution detection, medical diagnostics, and battlefield air analysis. Designing the next generation of sensors requires an interdisciplinary approach. The book provides a critical analysis of new opportunities in sensor materials research that have been opened up with the use of combinatorial and high-throughput technologies, with emphasis on experimental techniques. For a view of component selection with a more computational perspective, readers may refer to the complementary volume of Integrated Analytical Systems edited by M. Ryan et al., entitled “Computational Methods for Sensor Material Selection”.