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

Author : Jiapu Zhang
Publisher : Springer Nature
ISBN 13 : 3031367731
Total Pages : 956 pages
Book Rating : 4.0/5 (313 download)

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Book Synopsis Optimization-based Molecular Dynamics Studies of SARS-CoV-2 Molecular Structures by : Jiapu Zhang

Download or read book Optimization-based Molecular Dynamics Studies of SARS-CoV-2 Molecular Structures written by Jiapu Zhang and published by Springer Nature. This book was released on 2023-10-16 with total page 956 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Docking and Molecular Dynamics

Author : Amalia Stefaniu
Publisher : BoD – Books on Demand
ISBN 13 : 1789840910
Total Pages : 102 pages
Book Rating : 4.7/5 (898 download)

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Book Synopsis Molecular Docking and Molecular Dynamics by : Amalia Stefaniu

Download or read book Molecular Docking and Molecular Dynamics written by Amalia Stefaniu and published by BoD – Books on Demand. This book was released on 2019-12-18 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.

STD Interchange

Author :
Publisher :
ISBN 13 :
Total Pages : 40 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis STD Interchange by :

Download or read book STD Interchange written by and published by . This book was released on 1984 with total page 40 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Studies of COVID-19 Chemistry

Author : Emilia Pedone
Publisher : Frontiers Media SA
ISBN 13 : 2889715051
Total Pages : 251 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Molecular Studies of COVID-19 Chemistry by : Emilia Pedone

Download or read book Molecular Studies of COVID-19 Chemistry written by Emilia Pedone and published by Frontiers Media SA. This book was released on 2021-10-20 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt:

QSAR

Author : Hugo Kubinyi
Publisher : John Wiley & Sons
ISBN 13 : 3527616837
Total Pages : 252 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis QSAR by : Hugo Kubinyi

Download or read book QSAR written by Hugo Kubinyi and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

Tea in Health and Disease Prevention

Author : Victor R Preedy
Publisher : Elsevier
ISBN 13 : 0443141592
Total Pages : 1030 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Tea in Health and Disease Prevention by : Victor R Preedy

Download or read book Tea in Health and Disease Prevention written by Victor R Preedy and published by Elsevier. This book was released on 2024-09-14 with total page 1030 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Timir Tripathi
Publisher : Academic Press
ISBN 13 : 0323902650
Total Pages : 716 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Advances in Protein Molecular and Structural Biology Methods by : Timir Tripathi

Download or read book Advances in Protein Molecular and Structural Biology Methods written by Timir Tripathi and published by Academic Press. This book was released on 2022-01-14 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Biomolecular Structure and Dynamics

Author : G. Vergoten
Publisher : Springer Science & Business Media
ISBN 13 : 9401154848
Total Pages : 327 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Biomolecular Structure and Dynamics by : G. Vergoten

Download or read book Biomolecular Structure and Dynamics written by G. Vergoten and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.

Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential

Author : Carolina Otero
Publisher : Frontiers Media SA
ISBN 13 : 2889718727
Total Pages : 67 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential by : Carolina Otero

Download or read book Endemic Plants: Experimental and Theoretical Insights Into Properties of Bioactive Metabolites With Therapeutic Potential written by Carolina Otero and published by Frontiers Media SA. This book was released on 2021-12-29 with total page 67 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Virology

Author : Susanne Modrow
Publisher : Springer
ISBN 13 : 9783642207174
Total Pages : 0 pages
Book Rating : 4.2/5 (71 download)

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Book Synopsis Molecular Virology by : Susanne Modrow

Download or read book Molecular Virology written by Susanne Modrow and published by Springer. This book was released on 2013-09-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book gives a comprehensive overview on the knowledge of virus infection relevant for humans and animals. For each virus family the molecular details of the virus particle and the viral replication cycle are described. In the case of virus types with relevance for human and/or animal health the data on molecular biology, genetics and virus-cell interaction are combined with those concerning, pathogenesis, epidemiology, clinics, prevention and therapy.

Viral Proteases and Their Inhibitors

Author : Satya Prakash Gupta
Publisher : Academic Press
ISBN 13 : 0128096829
Total Pages : 518 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Viral Proteases and Their Inhibitors by : Satya Prakash Gupta

Download or read book Viral Proteases and Their Inhibitors written by Satya Prakash Gupta and published by Academic Press. This book was released on 2017-07-03 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: Viral Proteases and Their Inhibitors provides a thorough examination of viral proteases from their molecular components, to therapeutic applications. As information on three dimensional structures and biological functions of these viral proteases become known, unexpected protein folds and unique mechanisms of proteolysis are realized. This book investigates how this facilitates the design and development of potent antiviral agents used against life-threatening viruses. Users will find descriptions of each virus that detail the structure and function of viral proteases, discuss the design and development of inhibitors, and analyze the structure-activity relationships of inhibitors. This book is ideal biochemists, virologists and those working on antiviral agents. Provides comprehensive, state-of-the-art coverage of virus infections, the virus lifecycle, and mechanisms of protease inhibition Analyzes structure-activity relationships of inhibitors of each viral protease Presents an in-depth view of the structure and function of viral proteases

Applied Big Data Analytics and Its Role in COVID-19 Research

Author : Zhao, Peng
Publisher : IGI Global
ISBN 13 : 1799887952
Total Pages : 349 pages
Book Rating : 4.7/5 (998 download)

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Book Synopsis Applied Big Data Analytics and Its Role in COVID-19 Research by : Zhao, Peng

Download or read book Applied Big Data Analytics and Its Role in COVID-19 Research written by Zhao, Peng and published by IGI Global. This book was released on 2022-04-29 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Deep Learning for the Life Sciences

Author : Bharath Ramsundar
Publisher : O'Reilly Media
ISBN 13 : 1492039802
Total Pages : 236 pages
Book Rating : 4.4/5 (92 download)

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Book Synopsis Deep Learning for the Life Sciences by : Bharath Ramsundar

Download or read book Deep Learning for the Life Sciences written by Bharath Ramsundar and published by O'Reilly Media. This book was released on 2019-04-10 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Deep learning has already achieved remarkable results in many fields. Now it’s making waves throughout the sciences broadly and the life sciences in particular. This practical book teaches developers and scientists how to use deep learning for genomics, chemistry, biophysics, microscopy, medical analysis, and other fields. Ideal for practicing developers and scientists ready to apply their skills to scientific applications such as biology, genetics, and drug discovery, this book introduces several deep network primitives. You’ll follow a case study on the problem of designing new therapeutics that ties together physics, chemistry, biology, and medicine—an example that represents one of science’s greatest challenges. Learn the basics of performing machine learning on molecular data Understand why deep learning is a powerful tool for genetics and genomics Apply deep learning to understand biophysical systems Get a brief introduction to machine learning with DeepChem Use deep learning to analyze microscopic images Analyze medical scans using deep learning techniques Learn about variational autoencoders and generative adversarial networks Interpret what your model is doing and how it’s working

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Author : Sumit Sharma
Publisher : Elsevier
ISBN 13 : 0128169559
Total Pages : 368 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs by : Sumit Sharma

Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Biomedical Innovations to Combat COVID-19

Author : Sergio Rosales-Mendoza
Publisher : Academic Press
ISBN 13 : 0323902499
Total Pages : 411 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Biomedical Innovations to Combat COVID-19 by : Sergio Rosales-Mendoza

Download or read book Biomedical Innovations to Combat COVID-19 written by Sergio Rosales-Mendoza and published by Academic Press. This book was released on 2021-10-15 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

COVID-19

Author : Moones Rahmandoust
Publisher : Springer Nature
ISBN 13 : 9811631085
Total Pages : 275 pages
Book Rating : 4.8/5 (116 download)

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Book Synopsis COVID-19 by : Moones Rahmandoust

Download or read book COVID-19 written by Moones Rahmandoust and published by Springer Nature. This book was released on 2021-08-13 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights the overview of the COVID-19 pandemic from both the scientific and the social perspectives. The scientific part presents key facts of COVID-19, including the structure of the virus and the techniques for the diagnosis, treatment, and vaccine development against the disease, covering state-of-the-art findings and achievements worldwide. The social part is written by WHO professionals who worked on the frontier of the fight against the disease. It covers the global security situation during the pandemic, the WHO and governmental-level risk management measures, and the estimated impact that COVID-19 will eventually create on social life after it is globally controlled.

Clinical Virology

Author : Douglas D. Richman
Publisher : John Wiley & Sons
ISBN 13 : 1555819435
Total Pages : 1489 pages
Book Rating : 4.5/5 (558 download)

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Book Synopsis Clinical Virology by : Douglas D. Richman

Download or read book Clinical Virology written by Douglas D. Richman and published by John Wiley & Sons. This book was released on 2020-07-10 with total page 1489 pages. Available in PDF, EPUB and Kindle. Book excerpt: The essential reference of clinical virology Virology is one of the most dynamic and rapidly changing fields of clinical medicine. For example, sequencing techniques from human specimens have identified numerous new members of several virus families, including new polyomaviruses, orthomyxoviruses, and bunyaviruses. Clinical Virology, Fourth Edition, has been extensively revised and updated to incorporate the latest developments and relevant research. Chapters written by internationally recognized experts cover novel viruses, pathogenesis, epidemiology, diagnosis, treatment, and prevention, organized into two major sections: Section 1 provides information regarding broad topics in virology, including immune responses, vaccinology, laboratory diagnosis, principles of antiviral therapy, and detailed considerations of important organ system manifestations and syndromes caused by viral infections. Section 2 provides overviews of specific etiologic agents and discusses their biology, epidemiology, pathogenesis of disease causation, clinical manifestations, laboratory diagnosis, and management. Clinical Virology provides the critical information scientists and health care professionals require about all aspects of this rapidly evolving field.