Recent Advances In Computational Modelling Of Biomolecular Complexes
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Recent Advances In Computational Modelling Of Biomolecular Complexes
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Author : Zhongjie Liang
language : en
Publisher: Frontiers Media SA
Release Date : 2023-05-03
Recent Advances In Computational Modelling Of Biomolecular Complexes written by Zhongjie Liang 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 2023-05-03 with Science categories.
Molecular Modeling Of Proteins
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Author : Andreas Kukol
language : en
Publisher: Humana Press
Release Date : 2017-04-30
Molecular Modeling Of Proteins written by Andreas Kukol and has been published by Humana Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-04-30 with Science categories.
Molecular Modeling of Proteins, Second Edition provides a theoretical background of various methods available and enables non-specialists to apply methods to their problems by including updated chapters and new material not covered in the first edition. This detailed volume opens by featuring classical and advanced simulation methods as well as methods to set-up complex systems such as lipid membranes and membrane proteins and continues with chapters devoted to the simulation and analysis of conformational changes of proteins, computational methods for protein structure prediction, usage of experimental data in combination with computational techniques, as well as protein-ligand interactions, which are relevant in the drug design process. Written for the highly successful Methods in Molecular Biology series, chapters include thorough introductions, step-by-step instructions and notes on troubleshooting and avoiding common pitfalls. Update-to-date and authoritative, Molecular Modeling of Proteins, Second Edition aims to aid researchers in the physical, chemical and biosciences interested in utilizing this powerful technology.
Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation written by Tamar Schlick 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 2013-04-18 with Science categories.
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
Computational Biology Hearing Before The Committee On Commerce Science Transportation U S Senate
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Author : Phillip C. Badger
language : en
Publisher: DIANE Publishing
Release Date : 1999-09
Computational Biology Hearing Before The Committee On Commerce Science Transportation U S Senate written by Phillip C. Badger and has been published by DIANE Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-09 with Science categories.
Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer
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Author : Ilia A. Solov’yov
language : en
Publisher: Springer
Release Date : 2017-05-16
Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer written by Ilia A. Solov’yov and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-16 with Science categories.
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).
Recent Advances In Complex Functional Materials
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Author : Elson Longo
language : en
Publisher: Springer
Release Date : 2017-07-12
Recent Advances In Complex Functional Materials written by Elson Longo and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-07-12 with Technology & Engineering categories.
In this book we explore new approaches to understanding the physical and chemical properties of emergent complex functional materials, revealing a close relationship between their structures and properties at the molecular level. The primary focus of this book is on the ability to synthesize materials with a controlled chemical composition, a crystallographic structure, and a well-defined morphology. Special attention is also given to the interplay of theory, simulation and experimental results, in order to interconnect theoretical knowledge and experimental approaches, which can reveal new scientific and technological directions in several fields, expanding the versatility to yield a variety of new complex materials with desirable applications and functions. Some of the challenges and opportunities in this field are also discussed, targeting the development of new emergent complex functional materials with tailored properties to solve problems related to renewable energy, health, and environmental sustainability. A more fundamental understanding of the physical and chemical properties of new emergent complex functional materials is essential to achieving more substantial progress in a number of technological fields. With this goal in mind, the editors invited acknowledged specialists to contribute chapters covering a broad range of disciplines.
Handbook Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-14
Handbook Of Computational Chemistry written by Jerzy Leszczynski 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 2012-01-14 with Computers categories.
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Recent Advances Of The Fragment Molecular Orbital Method
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Author : Yuji Mochizuki
language : en
Publisher: Springer Nature
Release Date : 2021-01-04
Recent Advances Of The Fragment Molecular Orbital Method written by Yuji Mochizuki and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-04 with Science categories.
This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.
Computational Modelling Of Nanomaterials
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Author : Panagiotis Grammatikopoulos
language : en
Publisher: Elsevier
Release Date : 2020-09-30
Computational Modelling Of Nanomaterials written by Panagiotis Grammatikopoulos and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-30 with Technology & Engineering categories.
Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method's relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. - Explores the major modelling techniques used for different classes of nanomaterial - Assesses the best modelling technique to use for each different type of nanomaterials - Discusses the challenges of using certain modelling techniques with specific nanomaterials
Catalytic Rna
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Author :
language : en
Publisher: Academic Press
Release Date : 2013-10-21
Catalytic Rna written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-21 with Science categories.
This special volume of Progress in Molecular Biology and Translational Science focuses on catalytic RNA. Written by experts in the field, the reviews cover a range of topics, from hammerhead ribozymes to spliceosome catalysis to Varkud satellite and hairpin ribozymes. - Contributions from leading authorities - Informs and updates on all the latest developments in the field