Molecular Modeling And Simulation

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Molecular Modeling And Simulation


Molecular Modeling And Simulation
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Molecular Modeling And Simulation


Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18

Molecular Modeling And Simulation written by Tamar Schlick 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 2013-04-18 with Science categories.


Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Foundations Of Molecular Modeling And Simulation


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.

Foundations Of Molecular Modeling And Simulation


Foundations Of Molecular Modeling And Simulation
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Author : Randall Q Snurr
language : en
Publisher: Springer
Release Date : 2016-06-01

Foundations Of Molecular Modeling And Simulation written by Randall Q Snurr and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-01 with Technology & Engineering categories.


This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Molecular Simulation Studies On Thermophysical Properties


Molecular Simulation Studies On Thermophysical Properties
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Author : Gabriele Raabe
language : en
Publisher: Springer
Release Date : 2017-02-17

Molecular Simulation Studies On Thermophysical Properties written by Gabriele Raabe and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-17 with Science categories.


This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.

Molecular Modeling And Theory In Chemical Engineering


Molecular Modeling And Theory In Chemical Engineering
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Author : James Wei
language : en
Publisher: Elsevier
Release Date : 2001-12-18

Molecular Modeling And Theory In Chemical Engineering written by James Wei and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-12-18 with Technology & Engineering categories.


In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.

Transport Modeling In Hydrogeochemical Systems


Transport Modeling In Hydrogeochemical Systems
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Author : J.David Logan
language : en
Publisher: Springer
Release Date : 2001-09-06

Transport Modeling In Hydrogeochemical Systems written by J.David Logan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-09-06 with Science categories.


This textbook develops the basic ideas of transport models in hydrogeology, including diffusion-dispersion processes, advection, and adsorption or reaction. The book serves as an excellent text or supplementary reading in courses in applied mathematics, contaminant hydrology, ground water modeling, or hydrogeology.

An Introduction To Markov State Models And Their Application To Long Timescale Molecular Simulation


An Introduction To Markov State Models And Their Application To Long Timescale Molecular Simulation
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Author : Gregory R. Bowman
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-12-02

An Introduction To Markov State Models And Their Application To Long Timescale Molecular Simulation written by Gregory R. Bowman 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 2013-12-02 with Science categories.


The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.