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

Physics-Based and Data-Driven Mulitiscale Modeling of the Structural Formation in Macromolecular Systems (Band 25)
Author: Philipp Nicolas Depta
Publisher: Cuvillier Verlag
Total Pages: 297
Release: 2024-02-27
Genre:
ISBN: 3736969724

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

Principles of Multiscale Modeling
Author: Weinan E
Publisher: Cambridge University Press
Total Pages: 485
Release: 2011-07-07
Genre: Mathematics
ISBN: 1107096545

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

Practical Aspects of Computational Chemistry

Practical Aspects of Computational Chemistry
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
Total Pages: 468
Release: 2009-10-03
Genre: Science
ISBN: 9048126878

"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

Multiscale Modeling and Simulation of Composite Materials and Structures
Author: Young Kwon
Publisher: Springer Science & Business Media
Total Pages: 634
Release: 2007-12-04
Genre: Technology & Engineering
ISBN: 0387363181

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.

Modeling Materials

Modeling Materials
Author: Ellad B. Tadmor
Publisher: Cambridge University Press
Total Pages: 789
Release: 2011-11-24
Genre: Science
ISBN: 1139500651

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.

Design and Modeling for Computer Experiments

Design and Modeling for Computer Experiments
Author: Kai-Tai Fang
Publisher: CRC Press
Total Pages: 304
Release: 2005-10-14
Genre: Mathematics
ISBN: 1420034898

Computer simulations based on mathematical models have become ubiquitous across the engineering disciplines and throughout the physical sciences. Successful use of a simulation model, however, requires careful interrogation of the model through systematic computer experiments. While specific theoretical/mathematical examinations of computer experim

The Deep Learning Revolution

The Deep Learning Revolution
Author: Terrence J. Sejnowski
Publisher: MIT Press
Total Pages: 354
Release: 2018-10-23
Genre: Computers
ISBN: 026203803X

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.

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale
Author: Jia Fu
Publisher: BoD – Books on Demand
Total Pages: 180
Release: 2019-05-10
Genre: Computers
ISBN: 1838802010

Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.

Multiscale Problems: Theory, Numerical Approximation And Applications

Multiscale Problems: Theory, Numerical Approximation And Applications
Author: Alain Damlamian
Publisher: World Scientific
Total Pages: 314
Release: 2011-10-13
Genre: Mathematics
ISBN: 9814458120

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.