Multiscale Modeling For Complex Macromolecular Systems

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Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations

Author : Valentina Tozzini
Publisher : Frontiers Media SA
ISBN 13 : 2889661091
Total Pages : 235 pages
Book Rating : 4.8/5 (896 download)

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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.

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Author : Ilia A. Solov’yov
Publisher : Springer
ISBN 13 : 3319560875
Total Pages : 460 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer by : Ilia A. Solov’yov

Download or read book Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer written by Ilia A. Solov’yov and published by Springer. This book was released on 2017-05-16 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

Multiscale Modeling

Author : Pedro Derosa
Publisher : CRC Press
ISBN 13 : 1439810400
Total Pages : 276 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Multiscale Modeling by : Pedro Derosa

Download or read book Multiscale Modeling written by Pedro Derosa and published by CRC Press. This book was released on 2010-12-09 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to

Membrane Glycoproteins—Advances in Research and Application: 2012 Edition

Author :
Publisher : ScholarlyEditions
ISBN 13 : 1464996571
Total Pages : 248 pages
Book Rating : 4.4/5 (649 download)

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Book Synopsis Membrane Glycoproteins—Advances in Research and Application: 2012 Edition by :

Download or read book Membrane Glycoproteins—Advances in Research and Application: 2012 Edition written by and published by ScholarlyEditions. This book was released on 2012-12-26 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Membrane Glycoproteins—Advances in Research and Application: 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Membrane Glycoproteins. The editors have built Membrane Glycoproteins—Advances in Research and Application: 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Membrane Glycoproteins in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Membrane Glycoproteins—Advances in Research and Application: 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Comprehensive Medicinal Chemistry III

Author :
Publisher : Elsevier
ISBN 13 : 0128032014
Total Pages : 4609 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Comprehensive Medicinal Chemistry III by :

Download or read book Comprehensive Medicinal Chemistry III written by and published by Elsevier. This book was released on 2017-06-03 with total page 4609 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Multiscale Modelling of Polymer Properties

Author : E. Perpète
Publisher : Elsevier
ISBN 13 : 0080466737
Total Pages : 425 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Multiscale Modelling of Polymer Properties by : E. Perpète

Download or read book Multiscale Modelling of Polymer Properties written by E. Perpète and published by Elsevier. This book was released on 2006-11-18 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends.* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field

Physics-Based and Data-Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems (Band 25)

Author : Philipp Nicolas Depta
Publisher : Cuvillier Verlag
ISBN 13 : 3736969724
Total Pages : 297 pages
Book Rating : 4.7/5 (369 download)

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Book Synopsis Physics-Based and Data-Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems (Band 25) by : Philipp Nicolas Depta

Download or read book Physics-Based and Data-Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems (Band 25) written by Philipp Nicolas Depta and published by Cuvillier Verlag. This book was released on 2024-02-27 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to improve knowledge on macromolecular structural formation and self-assembly, this work proposes a physics-based and data-driven multiscale modeling framework capable of describing structural formation on micro-meter and milli-second scales near molecular-level precision. The framework abstracts macromolecules as anisotropic unit objects and models the interactions and environment using data-driven approaches. The models are parameterized in a bottom-up fashion and validated top-down by comparison with literature and collaborator data for self-assembly of three model system: alginate gelation, hepatitis B virus capsids, and the pyruvate dehydrogenase complex.

Multiscale Modelling Methods for Applications in Materials Science

Author : Ivan Kondov
Publisher : Forschungszentrum Jülich
ISBN 13 : 389336899X
Total Pages : 335 pages
Book Rating : 4.8/5 (933 download)

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Book Synopsis Multiscale Modelling Methods for Applications in Materials Science by : Ivan Kondov

Download or read book Multiscale Modelling Methods for Applications in Materials Science written by Ivan Kondov and published by Forschungszentrum Jülich. This book was released on 2013 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Advanced Modelling and Simulation in the Chemical and Biochemical Process Industry

Author : Sudip Chakraborty
Publisher : CRC Press
ISBN 13 : 1040148913
Total Pages : 175 pages
Book Rating : 4.0/5 (41 download)

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Book Synopsis Advanced Modelling and Simulation in the Chemical and Biochemical Process Industry by : Sudip Chakraborty

Download or read book Advanced Modelling and Simulation in the Chemical and Biochemical Process Industry written by Sudip Chakraborty and published by CRC Press. This book was released on 2024-10-30 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Modelling and Simulation in the Chemical and Biochemical Process Industry explores modelling and simulation of chemical and biochemical processes at the industrial scale using a variety of approaches. Particular attention is devoted to simulations in different scales, which help achieve a wide-spectrum and more efficient analysis of several problems, ranging from the design of novel materials to the optimization of industrial processes as a function of the operating conditions. This book not only covers optimization with experimental data but also offers readers a thorough understanding and analysis of different parameters of a whole process stream. Covers a wide range of advanced modelling and simulation of chemical technologies: ab initio, atomistic molecular dynamics (MD), Lattice-Boltzmann (LB), dissipative particle dynamics (DPD), computational fluid dynamics (CFD), and finite element (FEM) Addresses issues associated with process control in different phases of the chemical industry Features modelling approaches that allow the design of novel processes/materials in a faster and more reliable way This book will be of interest to researchers and advanced readers in chemical, biochemical, environmental, and materials engineering and industrial chemistry.

Dispersity, Structure and Phase Changes of Proteins and Bio Agglomerates in Biotechnological Processes

Author : Arno Kwade
Publisher : Springer Nature
ISBN 13 : 3031631641
Total Pages : 548 pages
Book Rating : 4.0/5 (316 download)

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Book Synopsis Dispersity, Structure and Phase Changes of Proteins and Bio Agglomerates in Biotechnological Processes by : Arno Kwade

Download or read book Dispersity, Structure and Phase Changes of Proteins and Bio Agglomerates in Biotechnological Processes written by Arno Kwade and published by Springer Nature. This book was released on with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Multiscale Modeling and Simulation of Composite Materials and Structures

Author : Young Kwon
Publisher : Springer Science & Business Media
ISBN 13 : 0387363181
Total Pages : 634 pages
Book Rating : 4.3/5 (873 download)

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Book Synopsis Multiscale Modeling and Simulation of Composite Materials and Structures by : Young Kwon

Download or read book Multiscale Modeling and Simulation of Composite Materials and Structures written by Young Kwon and published by Springer Science & Business Media. This book was released on 2007-12-04 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in multiscale modeling and simulation techniques for composite materials and structures. It focuses on the structural and functional properties of engineering composites and the sustainable high performance of components and structures. The multiscale techniques can be also applied to nanocomposites which are important application areas in nanotechnology. There are few books available on this topic.

Computational Multiscale Modeling of Multiphase Nanosystems

Author : Alexander V. Vakhrushev
Publisher : CRC Press
ISBN 13 : 1771885297
Total Pages : 403 pages
Book Rating : 4.7/5 (718 download)

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Book Synopsis Computational Multiscale Modeling of Multiphase Nanosystems by : Alexander V. Vakhrushev

Download or read book Computational Multiscale Modeling of Multiphase Nanosystems written by Alexander V. Vakhrushev and published by CRC Press. This book was released on 2017-10-10 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

Practical Aspects of Computational Chemistry

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9048126878
Total Pages : 468 pages
Book Rating : 4.0/5 (481 download)

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Book Synopsis Practical Aspects of Computational Chemistry by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2009-10-03 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events

Author : Fabio Trovato
Publisher : Frontiers Media SA
ISBN 13 : 2889740250
Total Pages : 322 pages
Book Rating : 4.8/5 (897 download)

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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:

Computational Chemistry and Molecular Modeling

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773029
Total Pages : 405 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran

Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-06-13 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Chemical Synergies

Author : Nuno A.G. Bandeira
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110482061
Total Pages : 324 pages
Book Rating : 4.1/5 (14 download)

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Book Synopsis Chemical Synergies by : Nuno A.G. Bandeira

Download or read book Chemical Synergies written by Nuno A.G. Bandeira and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-05-07 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.