شبیه سازی های دینامیکی چندمقیاس: نانو و نانوبیوساختارها در محیط های پیچیده ۲۰۲۱
Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments 2021

1. Cover

2. Title

3. Copyright

4. Contents

5. Chapter 1 QM/MM with Auxiliary DFT in deMon2k1

6. Chapter 2 Computational Enzymology: A Challenge for Multiscale Approaches

7. Chapter 3 QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?1

8. Chapter 4 Electron and Molecular Dynamics Simulations with Polarizable Embedding

9. Chapter 5 DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments

10. Chapter 6 From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application

11. Chapter 7 Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB-NMD

12. Chapter 8 Hohenberg–Kohn Theorems as a basis for Multi-scale Simulations: Frozen-density Embedding Theory

13. Chapter 9 3D-RISM-KH Molecular Solvation Theory

14. Chapter 10 Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation

15. Chapter 11 Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals

16. Chapter 12 Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories

17. Subject Index