Optimization Based Molecular Dynamics Studies Of Sars Cov 2 Molecular Structures

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Optimization Based Molecular Dynamics Studies Of Sars Cov 2 Molecular Structures
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Author : Jiapu Zhang
language : en
Publisher: Springer Nature
Release Date : 2023-10-16
Optimization Based Molecular Dynamics Studies Of Sars Cov 2 Molecular Structures written by Jiapu Zhang and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-16 with Science categories.
COVID-19 has brought us extensive research databases in the fields of biophysics, biology, and bioinformatics. To extract valuable structural bioinformatic information of SARS-CoV-2 structural and nonstructural proteins, it is necessary to work with large-scale datasets of molecular dynamics (MD) trajectories that need to be optimized. This monograph serves as a comprehensive guide to optimization-based MD studies of the molecular structures of SARS-CoV-2 proteins and RNA. The book begins by performing local optimization, taking into account the three-body movement and optimizing the noncovalent bonds of each molecular structure. The optimized structures reach a transition state that offers the best stability and lowest energy. The optimization process utilizes a hybrid strategy that combines mathematical optimization with various local search algorithms. This approach significantly reduces data volume while eliminating irrelevant bioinformatics data. To gain a thorough understanding of molecular stability and the mechanism of action, it is essential to consider not only static NMR, X-ray, or cryo-EM structures but also dynamic information obtained through MD or Quantum Mechanics/Molecular Mechanics (QM/MM) simulations. These simulations capture the internal motions and dynamic processes of molecules. Furthermore, for each protein, the structural bioinformatics obtained from the optimized structure is validated by analyzing large-scale MD trajectory databases, which are openly and freely available online. The analysis includes key structural bioinformatics aspects such as salt bridge electrostatic interactions, hydrogen bonds, van der Waals interactions, and hydrophobic interactions specific to each SARS-CoV-2 molecular structure. The book also delves into discussions on drugs, vaccines, and the origins of the virus. Additionally, pandemic mathematical models, including those incorporating time delays, are explored. This book is particularly valuable for professionals working in practical computing roles within computational biochemistry, computational biophysics, optimization and molecular dynamics, structural bioinformatics, biological mathematics, and related fields. It serves as an accessible introduction to these disciplines and is also an excellent teaching resource for students.
Molecular Studies Of Covid 19 Chemistry
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Author : Emilia Pedone
language : en
Publisher: Frontiers Media SA
Release Date : 2021-10-20
Molecular Studies Of Covid 19 Chemistry written by Emilia Pedone and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-20 with Science categories.
Tea In Health And Disease Prevention
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Author : Victor R Preedy
language : en
Publisher: Elsevier
Release Date : 2024-09-14
Tea In Health And Disease Prevention written by Victor R Preedy and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-09-14 with Technology & Engineering categories.
While there is a nearly universal agreement that drinking tea can benefit health, information on the benefits or adverse effects of drinking tea is scattered, leaving definitive answers difficult to ascertain. Tea in Health and Disease Prevention, Second Edition, once again addresses this problem, bringing together all the latest and most relevant information on tea and its health effects into one comprehensive resource. This book covers compounds in black, green, and white teas and explores their health implications, first more generally, then in terms of specific organ systems and diseases. With over 75% brand new content, this fully reorganized, updated edition covers a wider range of tea varieties and beneficial compounds found in tea, such as epigallocatechin gallate and antioxidants.Tea in Health and Disease Prevention, Second Edition, is an organized, efficient resource that will help readers find quick answers to questions and will help inspire further studies for those interested in tea research. This is a must-have reference for researchers in food science and nutrition, as well as nutritionists and dieticians. - Covers and compares features, benefits, and potential negative effects of the most important types of tea, including green, black, and white - Identifies therapeutic benefits of teas for new product development - Offers a "one stop shop" for research in this area, compiling both foundational and cutting-edge topics into one resource - Includes a dictionary of key terms, other health effects of tea or extracts, and a summary point section within each chapter for a quick reference
Advances In Protein Molecular And Structural Biology Methods
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Author : Timir Tripathi
language : en
Publisher: Academic Press
Release Date : 2022-01-14
Advances In Protein Molecular And Structural Biology Methods written by Timir Tripathi and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-14 with Science categories.
Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein interaction networks, protein function, and protein design and engineering. It provides researchers with an extensive toolkit of methods and techniques to draw from when conducting their own experimental work, taking them from foundational concepts to practical application. - Presents a thorough overview of the latest and emerging methods and technologies for protein study - Explores biophysical techniques, including nuclear magnetic resonance, X-ray crystallography, and cryo-electron microscopy - Includes computational and machine learning methods - Features a section dedicated to tools and techniques specific to studying intrinsically disordered proteins
Endemic Plants Experimental And Theoretical Insights Into Properties Of Bioactive Metabolites With Therapeutic Potential
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Author : Carolina Otero
language : en
Publisher: Frontiers Media SA
Release Date : 2021-12-29
Endemic Plants Experimental And Theoretical Insights Into Properties Of Bioactive Metabolites With Therapeutic Potential written by Carolina Otero and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-12-29 with Science categories.
Applied Big Data Analytics And Its Role In Covid 19 Research
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Author : Zhao, Peng
language : en
Publisher: IGI Global
Release Date : 2022-04-29
Applied Big Data Analytics And Its Role In Covid 19 Research written by Zhao, Peng and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-29 with Computers categories.
There has been a multitude of studies focused on the COVID-19 pandemic across fields and disciplines as all sectors of life have had to adjust the way things are done and adapt to the constantly shifting environment. These studies are crucial as they provide support and perspectives on how things are changing and what needs to be done to stay afloat. Connecting COVID-19-related studies and big data analytics is crucial for the advancement of industrial applications and research areas. Applied Big Data Analytics and Its Role in COVID-19 Research introduces the most recent industrial applications and research topics on COVID-19 with big data analytics. Featuring coverage on a broad range of big data technologies such as data gathering, artificial intelligence, smart diagnostics, and mining mobility, this publication provides concrete examples and cases of usage of data-driven projects in COVID-19 research. This reference work is a vital resource for data scientists, technical managers, researchers, scholars, practitioners, academicians, instructors, and students.
Biomedical Innovations To Combat Covid 19
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Author : Sergio Rosales-Mendoza
language : en
Publisher: Academic Press
Release Date : 2021-10-15
Biomedical Innovations To Combat Covid 19 written by Sergio Rosales-Mendoza and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-15 with Medical categories.
Biomedical Innovations to Combat COVID-19 provides an updated overview on the development of vaccines, antiviral drugs and nanomaterials, and diagnostic methods for the fight against COVID-19. Perspectives on such technologies are identified, discussed, and enriched with figures for easy understanding and applicability. Furthermore, it contains basic aspects of virology, immunology, and antiviral drugs that are needed to fully appreciate these innovations. This book is split into four sections: introduction, presenting basic virologic and epidemiological aspects of COVID-19; vaccines against COVID-19, discussing their different types and applications used to develop them; diagnostic approaches for SARS-CoV-2, encompassing advanced sensing and microfluidic-based biosensors; and drug development and delivery, where antivirals based on nanomaterials or drugs are presented. It is a valuable source for virologists, biotechnologists, and members of biomedical field interested in learning more about how novel technologies can be applied to fasten the eradication of the COVID-19 and similar pandemics. - Presents updated literature coverage summarizing the most relevant information on COVID-19 - Written by experts from diverse scientific domains in order to provide readers with a thorough view on the subject - Encompasses tables, figures and information trees especially developed for the book in order to condense and highlight key points for quick reference
Computational Approaches For Novel Therapeutic And Diagnostic Designing To Mitigate Sars Cov2 Infection
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Author : Arpana Parihar
language : en
Publisher: Academic Press
Release Date : 2022-07-13
Computational Approaches For Novel Therapeutic And Diagnostic Designing To Mitigate Sars Cov2 Infection written by Arpana Parihar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-13 with Medical categories.
Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV2 Infection: Revolutionary Strategies to Combat Pandemics compiles information about various computational bioinformatic approaches that can help combat viral infection. The book includes working knowledge of various molecular docking and molecular dynamic simulation approaches that have been exploited for drug repurposing and drug designing purpose. In addition, it sheds light on reverse vaccinomics and immunoinformatic approaches for vaccine designing against SARS-CoV2 infection. This book is an essential resource for researchers, bioinformaticians, computational biologists, computational chemists and pharmaceutical companies who are working on the development of effective and specific therapeutic interventions and point-of-care diagnostic devices using various computational approaches. - Covers computational based approaches for designing and repurposing drugs - Discusses immunoinformatic and reverse vaccinomic approaches for effective vaccine design - Categorizes information about artificial intelligence-based drug screening and diagnostic tools
Revolutionizing Life Sciences The Nobel Leap In Artificial Intelligence Driven Biomodeling
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Author : Valentina Tozzini
language : en
Publisher: Frontiers Media SA
Release Date : 2025-01-22
Revolutionizing Life Sciences The Nobel Leap In Artificial Intelligence Driven Biomodeling written by Valentina Tozzini and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-01-22 with Science categories.
The year 2024 marked a historic milestone in the advancement of Artificial Intelligence (AI) as it saw the awarding of Nobel prizes specifically recognizing groundbreaking AI technologies. These technologies not only revolutionized traditional disciplines but also significantly enhanced capabilities within the biological sciences. By mapping the interfaces where AI meets molecular biology, this Research Topic intends to serve as a benchmark for current capabilities, a guideline for overcoming existing challenges, and a vision board for future opportunities that could further push the boundaries of what is scientifically possible in molecular biosciences. Keywords: deep-learning, neur
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.