Multiscale Dynamics Simulations

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