Table of Contents

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

About the Author

Since obtaining a Ph.D. from the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Guohui Li has worked in the Department of chemistry, University of Mexico, University of Wisconsin Madison, Harvard Medical School and Biogen idea Inc., returning to China in 2009. At present, he has published more than 120 papers in the world's top academic journals, participated in the compilation of two books, and has been invited to give reports at international conferences and served as co chairman for many. His research is devoted to the theory and calculation of biological macromolecular systems.