eBook - ePub
Multiscale Dynamics Simulations
Nano and Nano-bio Systems in Complex Environments
- 388 pages
- English
- ePUB (mobile friendly)
- Available on iOS & Android
eBook - ePub
Multiscale Dynamics Simulations
Nano and Nano-bio Systems in Complex Environments
About this 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.
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Please note we cannot support devices running on iOS 13 and Android 7 or earlier. Learn more about using the app.
Yes, you can access Multiscale Dynamics Simulations by Dennis R. Salahub, Dongqing Wei in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Chemistry. We have over one million books available in our catalogue for you to explore.
Information
Table of contents
- Cover
- Title
- Copyright
- Contents
- Chapter 1 QM/MM with Auxiliary DFT in deMon2k1
- Chapter 2 Computational Enzymology: A Challenge for Multiscale Approaches
- Chapter 3 QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?1
- Chapter 4 Electron and Molecular Dynamics Simulations with Polarizable Embedding
- Chapter 5 DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments
- Chapter 6 From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application
- Chapter 7 Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB-NMD
- Chapter 8 Hohenberg–Kohn Theorems as a basis for Multi-scale Simulations: Frozen-density Embedding Theory
- Chapter 9 3D-RISM-KH Molecular Solvation Theory
- Chapter 10 Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation
- Chapter 11 Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals
- Chapter 12 Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories
- Subject Index