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Full Description
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.
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
