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Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839164670
Category : Science
Languages : en
Pages : 411
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Book Description
Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839164670
Category : Science
Languages : en
Pages : 411
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Book Description
Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839161787
Category : Science
Languages : en
Pages : 411
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Book Description
Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Author: Aman Chandra Kaushik
Publisher: Royal Society of Chemistry
ISBN: 1839166045
Category : Science
Languages : en
Pages : 304
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Book Description
The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, computer science, structural biology and molecular biology have all contributed to improved drug design strategies and reduced the time taken for drug discovery. By interfacing cheminformatics and bioinformatics with systems biology we can create a powerful tool for understanding the mechanisms of patho-physiological systems and identifying lead molecules for various diseases. This integration of drug design approaches can also play a crucial role in the prediction and rationalization of drug effects and side effects, improving safety and efficacy and leading to better approval rates. Addressing the lack of knowledge on the fundamental aspects of the various computational tools for drug discovery, this book is a compilation of recent bioinformatics and cheminformatics approaches, and their integration with systems biology. Written primarily for researchers and academics in chem- and bioinformatics, it may also be a useful resource for advanced-level students.
Author: Kasra Amini
Publisher: Royal Society of Chemistry
ISBN: 1837671141
Category : Science
Languages : en
Pages : 671
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Book Description
Author: Dongda Zhang
Publisher: Royal Society of Chemistry
ISBN: 1837670188
Category : Science
Languages : en
Pages : 342
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Book Description
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustrating the current frontiers in applications of hybrid modelling for chemical and biochemical reaction engineering, Machine Learning and Hybrid Modelling for Reaction Engineering fills a gap in the methodology development of hybrid models. With a systematic explanation of the fundamental theory of hybrid model construction, time-varying parameter estimation, model structure identification and uncertainty analysis, this book is a great resource for both chemical engineers looking to use the latest computational techniques in their research and computational chemists interested in new applications for their work.
Author: Koichi Ohno
Publisher: Royal Society of Chemistry
ISBN: 1839167750
Category : Science
Languages : en
Pages : 255
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Book Description
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.
Author: Ilia A. Solov'yov
Publisher: Springer Nature
ISBN: 3030992918
Category : Science
Languages : en
Pages : 554
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Book Description
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.
Author: Andrey V. Solov’yov
Publisher: Springer
ISBN: 3319430300
Category : Science
Languages : en
Pages : 508
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Book Description
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.
Author: Mustapha Hamdi
Publisher: Springer Science & Business Media
ISBN: 9048131804
Category : Technology & Engineering
Languages : en
Pages : 178
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Book Description
Nanorobots represent a nanoscale device where proteins such as DNA, carbon nanotubes could act as motors, mechanical joints, transmission elements, or sensors. When these different components were assembled together they can form nanorobots with multi-degree-of-freedom, able to apply forces and manipulate objects in the nanoscale world. Design, Modeling and Characterization of Bio-Nanorobotic Systems investigates the design, assembly, simulation, and prototyping of biological and artificial molecular structures with the goal of implementing their internal nanoscale movements within nanorobotic systems in an optimized manner.
Author: Fabio Trovato
Publisher: Frontiers Media SA
ISBN: 2889740250
Category : Science
Languages : en
Pages : 322
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Book Description
