Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer
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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).
Dynamics Of Systems On The Nanoscale
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Author : Ilia A. Solov'yov
language : en
Publisher: Springer Nature
Release Date : 2022-06-03
Dynamics Of Systems On The Nanoscale written by Ilia A. Solov'yov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-03 with Science categories.
This book presents the structure formation and dynamics of animate and inanimate matter on the nanometre scale. This is a new interdisciplinary field known as Meso-Bio-Nano (MBN) science that lies at the intersection of physics, chemistry, biology and material science. Special attention in the book is devoted to investigations of the structure, properties and dynamics of complex MBN systems by means of photonic, electronic, heavy particle and atomic collisions. This includes problems of fusion and fission, fragmentation, surfaces and interfaces, reactivity, nanoscale phase and morphological transitions, irradiation-driven transformations of complex molecular systems, collective electron excitations, radiation damage and biodamage, channeling phenomena and many more. Emphasis in the book is placed on the theoretical and computational physics research advances in these areas and related state-of-the-art experiments. Particular attention in the book is devoted to the utilization of advanced computational techniques and high-performance computing in studies of the dynamics of systems.
Novel Lights Sources Beyond Free Electron Lasers
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Author : Andrei Korol
language : en
Publisher: Springer Nature
Release Date : 2022-06-09
Novel Lights Sources Beyond Free Electron Lasers written by Andrei Korol and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-09 with Science categories.
This book discusses possibilities and perspectives for designing and practical realization of novel intensive gamma-ray crystal-based light sources that can be constructed through exposure of oriented crystals—linear, bent and periodically bent, to beams of ultrarelativistic positrons and electrons. The book shows case studies like the tunable light sources based on periodically bent crystals that can be designed with the state-of-the-art beam facilities. A special focus is given to the analysis of generation of the gamma rays because the current technologies based on particle motion in the magnetic field become inefficient or incapable to achieve the desired gamma rays’ intensities. It is demonstrated that the intensity of radiation from crystal-based light sources can be made comparable to or even higher than what is achievable in conventional synchrotrons and undulators operating although in the much lower photon energy range. By exploring the coherence effects, the intensity can be boosted by orders of magnitude. The practical realization of such novel light sources will lead to the significant technological breakthroughs and societal impacts similar to those created earlier by the developments of lasers, synchrotrons and X-rays free-electron lasers. Readers learn about the underlying fundamental physics and familiarize with the theoretical, experimental and technological advances made during last two decades in exploring various features of investigations into crystal-based light sources. This research draws upon knowledge from many research fields, such as material science, beam physics, physics of radiation, solid-state physics and acoustics, to name but a few. The authors provide a useful introduction in this emerging field to a broad readership of researchers and scientists with various backgrounds and, accordingly, make the book as self-contained as possible.
Nanoscale Insights Into Ion Beam Cancer Therapy
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Author : Andrey V. Solov’yov
language : en
Publisher: Springer
Release Date : 2016-12-07
Nanoscale Insights Into Ion Beam Cancer Therapy written by Andrey V. 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 2016-12-07 with Science categories.
This book provides a unique and comprehensive overview of state-of-the-art understanding of the molecular and nano-scale processes that play significant roles in ion-beam cancer therapy. It covers experimental design and methodology, and reviews the theoretical understanding of the processes involved. It offers the reader an opportunity to learn from a coherent approach about the physics, chemistry and biology relevant to ion-beam cancer therapy, a growing field of important medical application worldwide. The book describes phenomena occurring on different time and energy scales relevant to the radiation damage of biological targets and ion-beam cancer therapy from the molecular (nano) scale up to the macroscopic level. It illustrates how ion-beam therapy offers the possibility of excellent dose localization for treatment of malignant tumours, minimizing radiation damage in normal tissue whilst maximizing cell-killing within the tumour, offering a significant development in cancer therapy. The full potential of such therapy can only be realized by better understanding the physical, chemical and biological mechanisms, on a range of time and space scales that lead to cell death under ion irradiation. This book describes how, using a multiscale approach, experimental and theoretical expertise available can lead to greater insight at the nanoscopic and molecular level into radiation damage of biological targets induced by ion impact. The book is intended for advanced students and specialists in the areas of physics, chemistry, biology and medicine related to ion-beam therapy, radiation protection, biophysics, radiation nanophysics and chemistry, atomic and molecular physics, condensed matter physics, and the physics of interaction of charged particles with matter. One of the most important features of the book is the inclusive multiscale approach to the understanding of complex and highly interdisciplinary processes behind ion-beam cancer therapy, which stretches from the atomistic level up to the biological scale and is demonstrated to be in excellent agreement with experimental observations.
Mbn Explorer
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Author : Fouad Sabry
language : en
Publisher: One Billion Knowledgeable
Release Date : 2025-04-05
Mbn Explorer written by Fouad Sabry and has been published by One Billion Knowledgeable this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-05 with Science categories.
Unlock the power of MBN Explorer and revolutionize your understanding of nanotechnology! This book is a vital resource for scientists, engineers, students, and enthusiasts eager to master advanced computational methods. Dive into the world of molecular modeling, simulations, and materials science, exploring cuttingedge techniques shaping the future of nanotechnology. Chapters Brief Overview: 1: MBN Explorer – Introduction to the MBN Explorer software and its role in molecular simulations. 2: MBN – Fundamentals of manybody nanostructures and their computational representation. 3: Molecular Modelling Toolkit – Essential tools for modeling and analyzing molecular interactions. 4: Kinetic Monte Carlo – Simulation techniques for stochastic processes in nanomaterials. 5: Multistate Modeling of Biomolecules – Computational approaches to protein and DNA conformations. 6: Nanomechanics – Insights into mechanical properties of nanostructures and computational methods. 7: Molecular Dynamics – Theoretical foundations and applications in nanoscale simulations. 8: MacroModel – Exploring force fields and molecular mechanics for accurate modeling. 9: Binary Collision Approximation – Simulation of particle interactions at the atomic level. 10: Materials Studio – Advanced tools for materials discovery and molecular design. 11: Computational Materials Science – The intersection of physics, chemistry, and materials engineering. 12: Modeling of Polymer Crystals – Computational techniques for designing polymerbased materials. 13: Multiscale Modeling – Bridging atomic to macroscopic scales in nanotechnology applications. 14: Comparison of Software for Molecular Mechanics Modeling – Evaluating leading computational tools. 15: Surface Growth – Simulating thin films and nanostructure formation for advanced materials. 16: Ascalaph Designer – Features of a specialized tool for molecular and nanomaterial simulations. 17: Integrated Computational Materials Engineering – Transforming material design through simulations. 18: Comparison of Nucleic Acid Simulation Software – Evaluating tools for DNA and RNA modeling. 19: Reverse Monte Carlo – A powerful method for structural modeling of disordered materials. 20: Computational Chemistry – How quantum and classical methods drive material innovation. 21: Molecular Mechanics – Fundamental principles for predicting molecular behavior in nanosystems. Whether you're a student, researcher, or industry professional, this book provides practical insights into stateoftheart modeling techniques. The knowledge gained will empower your work, making complex simulations accessible and impactful. Stay ahead in nanotechnology—let this book be your guide!
Molecular Dynamics Simulations Of Disordered Materials
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Author : Carlo Massobrio
language : en
Publisher: Springer
Release Date : 2015-04-22
Molecular Dynamics Simulations Of Disordered Materials written by Carlo Massobrio and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-22 with Technology & Engineering categories.
This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.
Nanomaterials And Nanochemistry
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Author : C. Bréchignac
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-01-01
Nanomaterials And Nanochemistry written by C. Bréchignac 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 2008-01-01 with Science categories.
Nanomaterials are a fast developing field of research and applications lie in many separate domains, such as in hi-tech (optics, electronics, biology, aeronautics), but also in consumer industries (automotive, concrete, surface treatments (including paints), cosmetics, etc.).
Sensors In Water Pollutants Monitoring Role Of Material
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Author : D. Pooja
language : en
Publisher: Springer Nature
Release Date : 2019-10-24
Sensors In Water Pollutants Monitoring Role Of Material written by D. Pooja and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-24 with Technology & Engineering categories.
This book discusses the sensitivity, selectivity, and response times of different sensor materials and their potential application in the design of portable sensor systems for monitoring water pollutants and remediation systems. Beginning with an overview on water pollutants and analytical methods for their detection, the book then moves on to describing the advances in sensor materials research, and the scope for their use in different types of sensors. The book lays emphasis on techniques such as colorimetric, fluorescence, electrochemical, and biological sensing of conventional and emerging pollutants. This book will serve as a handy guide for students, researchers, and professional engineers working in the field of sensor systems for monitoring water pollutants to address various challenges.
Introduction To Information Retrieval
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Author : Christopher D. Manning
language : en
Publisher: Cambridge University Press
Release Date : 2008-07-07
Introduction To Information Retrieval written by Christopher D. Manning 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 2008-07-07 with Computers categories.
Class-tested and coherent, this textbook teaches classical and web information retrieval, including web search and the related areas of text classification and text clustering from basic concepts. It gives an up-to-date treatment of all aspects of the design and implementation of systems for gathering, indexing, and searching documents; methods for evaluating systems; and an introduction to the use of machine learning methods on text collections. All the important ideas are explained using examples and figures, making it perfect for introductory courses in information retrieval for advanced undergraduates and graduate students in computer science. Based on feedback from extensive classroom experience, the book has been carefully structured in order to make teaching more natural and effective. Slides and additional exercises (with solutions for lecturers) are also available through the book's supporting website to help course instructors prepare their lectures.
Time Dependent Density Functional Theory
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Author : Carsten Ullrich
language : en
Publisher: Oxford University Press
Release Date : 2012
Time Dependent Density Functional Theory written by Carsten Ullrich and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.