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


Book Description

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.







Principles of Multiscale Modeling


Book Description

A systematic discussion of the fundamental principles, written by a leading contributor to the field.




Practical Aspects of Computational Chemistry


Book Description

"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.




Multiscale Modeling and Simulation of Composite Materials and Structures


Book Description

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.




The Deep Learning Revolution


Book Description

How deep learning—from Google Translate to driverless cars to personal cognitive assistants—is changing our lives and transforming every sector of the economy. The deep learning revolution has brought us driverless cars, the greatly improved Google Translate, fluent conversations with Siri and Alexa, and enormous profits from automated trading on the New York Stock Exchange. Deep learning networks can play poker better than professional poker players and defeat a world champion at Go. In this book, Terry Sejnowski explains how deep learning went from being an arcane academic field to a disruptive technology in the information economy. Sejnowski played an important role in the founding of deep learning, as one of a small group of researchers in the 1980s who challenged the prevailing logic-and-symbol based version of AI. The new version of AI Sejnowski and others developed, which became deep learning, is fueled instead by data. Deep networks learn from data in the same way that babies experience the world, starting with fresh eyes and gradually acquiring the skills needed to navigate novel environments. Learning algorithms extract information from raw data; information can be used to create knowledge; knowledge underlies understanding; understanding leads to wisdom. Someday a driverless car will know the road better than you do and drive with more skill; a deep learning network will diagnose your illness; a personal cognitive assistant will augment your puny human brain. It took nature many millions of years to evolve human intelligence; AI is on a trajectory measured in decades. Sejnowski prepares us for a deep learning future.




Modeling Materials


Book Description

Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.




Ionic Liquids


Book Description

This comprehensive database on physical properties of pure ionic liquids (ILs) contains data collected from 269 peer-reviewed papers in the period from 1982 to June 2008. There are more than 9,400 data points on the 29 kinds of physicochemical properties for 1886 available ionic liquids, from which 807 kinds of cations and 185 kinds of anions were extracted. This book includes nearly all known pure ILs and their known physicochemical properties through June 2008. In addition, the authors incorporate the main applications of individual ILs and a large number of references. - Nearly 50 tables include typical data, experimental and modelling or simulation comparison, and model parameters, enhancing the application of ILs - 100 figures--from QSPR, EOS and gE models to quantum and molecular simulations--help readers understand ILs at molecular level - Applications illustrate the role of IL properties in industry, in particular the development of novel clean processes and products




Multiscale Problems: Theory, Numerical Approximation And Applications


Book Description

The focus of this is on the latest developments related to the analysis of problems in which several scales are presented. After a theoretical presentation of the theory of homogenization in the periodic case, the other contributions address a wide range of applications in the fields of elasticity (asymptotic behavior of nonlinear elastic thin structures, modeling of junction of a periodic family of rods with a plate) and fluid mechanics (stationary Navier-Stokes equations in porous media). Other applications concern the modeling of new composites (electromagnetic and piezoelectric materials) and imperfect transmission problems. A detailed approach of numerical finite element methods is also investigated.




Protein Self-Assembly


Book Description

This volume explores experimental and computational approaches to measuring the most widely studied protein assemblies, including condensed liquid phases, aggregates, and crystals. The chapters in this book are organized into three parts: Part One looks at the techniques used to measure protein-protein interactions and equilibrium protein phases in dilute and concentrated protein solutions; Part Two describes methods to measure kinetics of aggregation and to characterize the assembled state; and Part Three details several different computational approaches that are currently used to help researchers understand protein self-assembly. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and cutting-edge, Protein Self-Assembly: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this developing field.