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Modeling Protein Ligand Interactions Using Multi Scale Computational Approaches
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Book Synopsis Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations by : Valentina Tozzini
Download or read book Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations written by Valentina Tozzini and published by Frontiers Media SA. This book was released on 2020-10-27 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Book Synopsis Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly by :
Download or read book Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly written by and published by Academic Press. This book was released on 2020-03-04 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more.
Book Synopsis Multiscale Cancer Modeling by : Thomas S. Deisboeck
Download or read book Multiscale Cancer Modeling written by Thomas S. Deisboeck and published by CRC Press. This book was released on 2010-12-08 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cancer is a complex disease process that spans multiple scales in space and time. Driven by cutting-edge mathematical and computational techniques, in silico biology provides powerful tools to investigate the mechanistic relationships of genes, cells, and tissues. It enables the creation of experimentally testable hypotheses, the integration of dat
Book Synopsis Glowworm Swarm Optimization by : Krishnanand N. Kaipa
Download or read book Glowworm Swarm Optimization written by Krishnanand N. Kaipa and published by Springer. This book was released on 2017-01-10 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive account of the glowworm swarm optimization (GSO) algorithm, including details of the underlying ideas, theoretical foundations, algorithm development, various applications, and MATLAB programs for the basic GSO algorithm. It also discusses several research problems at different levels of sophistication that can be attempted by interested researchers. The generality of the GSO algorithm is evident in its application to diverse problems ranging from optimization to robotics. Examples include computation of multiple optima, annual crop planning, cooperative exploration, distributed search, multiple source localization, contaminant boundary mapping, wireless sensor networks, clustering, knapsack, numerical integration, solving fixed point equations, solving systems of nonlinear equations, and engineering design optimization. The book is a valuable resource for researchers as well as graduate and undergraduate students in the area of swarm intelligence and computational intelligence and working on these topics.
Book Synopsis Frontiers in Computational Chemistry: Volume 1 by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry: Volume 1 written by Zaheer Ul-Haq and published by Elsevier. This book was released on 2015-12-14 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data
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.
Book Synopsis Computational Intelligence in Protein-Ligand Interaction Analysis by : Bing Wang
Download or read book Computational Intelligence in Protein-Ligand Interaction Analysis written by Bing Wang and published by Academic Press. This book was released on 2024-03-22 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Intelligence in Protein-Ligand Interaction Analysis presents computational techniques for predicting protein-ligand interactions, recognizing protein interaction sites, and identifying protein drug targets. The book emphasizes novel approaches to protein-ligand interactions, including machine learning and deep learning, presenting a state-of-the-art suite of skills for researchers. The volume represents a resource for scientists, detailing the fundamentals of computational methods, showing how to use computational algorithms to study protein interaction data, and giving scientific explanations for biological data through computational intelligence. Fourteen chapters offer a comprehensive guide to protein interaction data and computational intelligence methods for protein-ligand interactions. - Presents a guide to computational techniques for protein-ligand interaction analysis - Guides researchers in developing advanced computational intelligence methods for the protein-ligand problem - Identifies appropriate computational tools for various problems - Demonstrates the use of advanced techniques such as vector machine, neural networks, and machine learning - Offers the computational, mathematical and statistical skills researchers need
Book Synopsis Multi-scale Quantum Models for Biocatalysis by : Darrin M. York
Download or read book Multi-scale Quantum Models for Biocatalysis written by Darrin M. York and published by Springer Science & Business Media. This book was released on 2009-05-30 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Book Synopsis Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events by : Fabio Trovato
Download or read book Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events written by Fabio Trovato and published by Frontiers Media SA. This book was released on 2022-01-11 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Pacific Symposium on Biocomputing 2009, Kohala Coast, Hawaii, USA, 5-9 January 2009 by : Russ Altman
Download or read book Pacific Symposium on Biocomputing 2009, Kohala Coast, Hawaii, USA, 5-9 January 2009 written by Russ Altman and published by World Scientific. This book was released on 2009 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Pacific Symposium on Biocomputing (PSB) 2009 is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. Presentations are rigorously peer reviewed and are published in an archival proceedings volume. PSB 2009 will be held on January 5OCo9, 2009 in Kamuela, Hawaii. Tutorials will be offered prior to the start of the conference. PSB 2009 will bring together top researchers from the US, the Asian Pacific nations, and around the world to exchange research results and address open issues in all aspects of computational biology. It is a forum for the presentation of work in databases, algorithms, interfaces, visualization, modeling, and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. The PSB has been designed to be responsive to the need for critical mass in sub-disciplines within biocomputing. For that reason, it is the only meeting whose sessions are defined dynamically each year in response to specific proposals. PSB sessions are organized by leaders of research in biocomputing''s OC hot topics.OCO In this way, the meeting provides an early forum for serious examination of emerging methods and approaches in this rapidly changing field."
Book Synopsis Computational Studies of New Materials II by : Thomas F. George
Download or read book Computational Studies of New Materials II written by Thomas F. George and published by World Scientific. This book was released on 2011 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Studies of New Materials was published by World Scientific in 1999 and edited by Daniel Jelski and Thomas F George. Much has happened during the past decade. Advances have been made on the same materials discussed in the 1999 book, including fullerenes, polymers and nonlinear optical processes in materials, which are presented in this 2010 book. In addition, different materials and topics are comprehensively covered, including nanomedicine, hydrogen storage materials, ultrafast laser processes, magnetization and light-emitting diodes.
Book Synopsis Physico-chemical and Computational Approaches to Drug Discovery by : Javier Luque
Download or read book Physico-chemical and Computational Approaches to Drug Discovery written by Javier Luque and published by Royal Society of Chemistry. This book was released on 2012 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Book Synopsis Biocomputing 2009 - Proceedings Of The Pacific Symposium by : Russ B Altman
Download or read book Biocomputing 2009 - Proceedings Of The Pacific Symposium written by Russ B Altman and published by World Scientific. This book was released on 2008-11-28 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Pacific Symposium on Biocomputing (PSB) 2009 is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. Presentations are rigorously peer reviewed and are published in an archival proceedings volume. PSB 2009 will be held on January 5-9, 2009 in Kamuela, Hawaii. Tutorials will be offered prior to the start of the conference.PSB 2009 will bring together top researchers from the US, the Asian Pacific nations, and around the world to exchange research results and address open issues in all aspects of computational biology. It is a forum for the presentation of work in databases, algorithms, interfaces, visualization, modeling, and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology.The PSB has been designed to be responsive to the need for critical mass in sub-disciplines within biocomputing. For that reason, it is the only meeting whose sessions are defined dynamically each year in response to specific proposals. PSB sessions are organized by leaders of research in biocomputing's “hot topics.” In this way, the meeting provides an early forum for serious examination of emerging methods and approaches in this rapidly changing field.
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
Book Synopsis Application of Computational Techniques in Pharmacy and Medicine by : Leonid Gorb
Download or read book Application of Computational Techniques in Pharmacy and Medicine written by Leonid Gorb and published by Springer. This book was released on 2014-11-07 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
Book Synopsis TEXTBOOK OF BIOCHEMISTRY, BIOTECHNOLOGY, ALLIED AND MOLECULAR MEDICINE by : TALWAR, G.P.
Download or read book TEXTBOOK OF BIOCHEMISTRY, BIOTECHNOLOGY, ALLIED AND MOLECULAR MEDICINE written by TALWAR, G.P. and published by PHI Learning Pvt. Ltd.. This book was released on 2015 with total page 1593 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Fourth Edition of the compendium pools together the knowledge and experience of experts from all over the world, who are engaged in teaching and research in the field of biochemistry, medical sciences and allied disciplines. Comprising 20 sections, the present edition of the book has been substantially revised incorporating the latest research and achievements in the field. Beginning appropriately with chemical architecture of the living systems, role and significance of biochemical reactions, organization of specialised tissues, and importance of food and nutrition, the book explores beyond traditional boundaries of biochemistry. The knowledge of various organ systems has been expanded covering their normal function, ailments and dysfunction. A chapter on Eye and Vision explaining molecular basis of cataract and glaucoma have been added. Also, the book introduces stem cells and regenerative therapy and defines molecules associated with pleasure, happiness, stress and anxiety. A Section on Gastrointestinal and Biliary System elaborates on physiology and dysfunction including fatty liver and its implications, and hepatitis viruses. The knowledge of Human Genetics and Biochemical Basis of Inheritance has been appropriately expanded to reflect the latest advances in various domains. Besides DNA fingerprinting for identity establishment, the Section discusses epigenetics, micro-RNA and siRNA including their role in gene expression, chromatin modification and its association with human diseases, and genetic engineering. It also explores emerging areas such as metabolomics and proteomics; synthetic biology; and dual use technology in bioterrorism. Due emphasis has been given to the Section on Cell Replication and Cancer. Emergence of the use of probiotics in human health has also been highlighted. Besides, an entire Section has been devoted to male and female reproductive systems, fertilization, implantation, pregnancy, lactation, and assisted reproductive technology. Immunology, including vaccines and immunization, has been given due attention with latest updates in this fast growing area. Modern medicine, despite its stupendous advances cannot provide cure for all ailments. Thus, the new edition provides knowledge of alternative medicine systems—Ayurveda, Homeopathy, Unani, Yoga and Herbal Medicine. Incorporating vast information on the latest and emerging areas, the book will be of immense value to the students of medical sciences not only in their preclinical years, but also in all phases of medical course including postgraduate education and practice. Besides, it will also serve as a valuable source to the students of biochemistry and human bi
Book Synopsis Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning by : Yinglong Miao
Download or read book Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning written by Yinglong Miao and published by Frontiers Media SA. This book was released on 2023-02-24 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt:
