Multiscale Dynamics Simulations
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Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments

Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments

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About the Book

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.

Table of Contents:
QM/MM with Auxiliary DFT in deMon2k; Computational Enzymology: A Challenge for Multiscale Approaches; QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?; Electron and Molecular Dynamics Simulations with Polarizable Embedding; DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments; From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application; Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD; Hohenberg–Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory; 3D-RISM-KH Molecular Solvation Theory; Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation; Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals; Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories


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Product Details
  • ISBN-13: 9781839164675
  • Publisher: Royal Society of Chemistry
  • Publisher Imprint: Royal Society of Chemistry
  • Language: English
  • Sub Title: Nano and Nano-bio Systems in Complex Environments
  • ISBN-10: 1839164670
  • Publisher Date: 24 Sep 2021
  • Binding: Digital download
  • No of Pages: 388


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