Quantum Modeling Of Complex Molecular Systems
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Quantum Modeling Of Complex Molecular Systems
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Author : Jean-Louis Rivail
language : en
Publisher: Springer
Release Date : 2015-10-13
Quantum Modeling Of Complex Molecular Systems written by Jean-Louis Rivail and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-13 with Science categories.
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Quantum Modeling Of Complex Molecular Systems
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Author : Jean-Louis Rivail
language : en
Publisher:
Release Date : 2015
Quantum Modeling Of Complex Molecular Systems written by Jean-Louis Rivail and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
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).
Physical Biology
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Author : Ahmed H. Zewail
language : en
Publisher: World Scientific
Release Date : 2008
Physical Biology written by Ahmed H. Zewail and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.
Addresses significant problems in physical biology and adjacent disciplines. This volume provides a perspective on the methods and concepts at the heart of chemical and biological behavior, covering the topics of visualization; theory and computation for complexity; and macromolecular function, protein folding, and protein misfolding
Ab Initio Molecular Dynamics
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Author : Dominik Marx
language : en
Publisher: Cambridge University Press
Release Date : 2009-04-30
Ab Initio Molecular Dynamics written by Dominik Marx and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-30 with Science categories.
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Qm Mm Methods
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Author : Hai Lin
language : en
Publisher: American Chemical Society
Release Date : 2024-01-31
Qm Mm Methods written by Hai Lin and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-31 with Science categories.
Many chemical, physical, and biological processes occur in complex environments and span multiple scales in space and time. Combined (hybrid or integrated) quantum-mechanics/molecular-mechanics (QM/MM) is one family of multiscale algorithms for computer modeling these processes. First introduced in 1976, along with critical developments over the following decades, QM/MM is now a popular and powerful tool that helps scientists simultaneously capture the fundamental atomistic details and the overall big picture of these processes. Instead of providing a comprehensive survey of the QM/MM algorithms and their applications, QM/MM Methods focuses on explaining the key concepts in QM/MM methodology and how to interpret the results in applications. The author frequently uses small “toy” model systems to illustrate the fundamental principles, which can be easily generalized to large model systems. Unavoidably, formal proofs and many technical details are left out, for which readers are referred to the relevant literature. QM/MM Methods helps researchers enter the field with a good starting position, empowering them to ask the right questions in their QM/MM applications and select suitable algorithms to address them.
Simulation Of Complex Systems
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Author : Giovanni Volpe
language : en
Publisher: IOP Publishing Limited
Release Date : 2022-04-30
Simulation Of Complex Systems written by Giovanni Volpe and has been published by IOP Publishing Limited this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-30 with Science categories.
This book deals with the most fundamental and essential techniques to simulate complex systems, from the dynamics of molecules to the spreading of diseases, from optimization using ant colonies to the simulation of the Game of Life. Several natural systems found in physics, biology and engineering can be considered complex systems, because their behaviour is not easily predictable and is the result of complex interactions among their constituents. Examples of complex systems are a cell with its organelles, an organ, the human brain, social networks, transportation and communication systems, the stock market, ecosystems, systems with prey and predators, a swarm of bees. There are several specialized books focusing on different simulation methods, but there is not one fully devoted to complex systems. The "bottom-up" approach is innovative and allows the reader to conduct numerical experiments to explore the system's behaviour. Key Features: Composed of self-contained, independent chapters Illustrates simulation techniques in a broad range of fields from physics and biology to engineering, social science and economics Provides a hands-on approach with guided exercises Covers the fundamental numerical techniques in complex systems Ideal for self-study Contains supplementary example codes and video tutorials
Hierarchical Methods For Dynamics In Complex Molecular Systems
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Author : Johannes Grotendorst
language : en
Publisher: Forschungszentrum Jülich
Release Date : 2012
Hierarchical Methods For Dynamics In Complex Molecular Systems written by Johannes Grotendorst and has been published by Forschungszentrum Jülich this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Foundations Of Molecular Modeling And Simulation
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Author : Edward J. Maginn
language : en
Publisher: Springer Nature
Release Date : 2021-03-25
Foundations Of Molecular Modeling And Simulation written by Edward J. Maginn and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-25 with Science categories.
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Unomics
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Author : Ronald Legarski
language : en
Publisher: SolveForce
Release Date : 2025-03-02
Unomics written by Ronald Legarski and has been published by SolveForce this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-02 with Computers categories.
Unomics is a groundbreaking framework that redefines humanity’s understanding of existence by unifying all disciplines into a cohesive system. It transcends traditional boundaries, integrating linguistics, biology, quantum physics, and other sciences through a recursive, self-regulating structure. Unomics is not just a theoretical model—it is a dynamic, evolving system that harmonizes knowledge into a unified structural order. With language as its foundation, this revolutionary paradigm reconciles diverse fields through systemic cohesion, offering a new perspective on the interconnectedness of all knowledge. By bridging the gaps between disciplines, Unomics establishes a universal framework that transforms how we perceive and engage with reality.