Chemical Theory and Multiscale Simulation in Biomolecules

1. Introduction

Part I Basic knowledge2. Molecular Mechanics and force field3. Quantum Chemistry Theory4. Machine Learning

Part II Methods and Approaches5. Monte Carlo and Molecular Dynamics6. Control and adjustment of simulation conditions7. Multiscale Model8. Enhanced sampling9. Software and Hardware

Part III Applications and case studies10. Protein folding and structure prediction11. RNA folding and structure prediction12. Enzyme catalysis13. Post-translational modification of proteins14. Regulation of small molecule on proteins15. Recognition of protein with nucleic acid16. Dynamics and functions of membrane proteins17. Assembly and functions of multiple components complex18. Protein and small molecule design

Part IV Future directions and perspectives

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• Biofísica
• Química física

Molecular simulation; quantum chemistry; semi-empirical methods; multiscale modeling; force field; enhanced sampling; biomolecule; CPU/GPU/FPGA