Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies

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Guohui Li (Dalian Institute of Chemical Physics, Dalian, China)

Chemical Theory and Multiscale Simulation in Biomolecules

From Principles to Case Studies

Guohui Li (Dalian Institute of Chemical Physics, Dalian, China)

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English

Elsevier - Health Sciences Division
28 March 2024

Biophysics; Physical chemistry

Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications.

This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods.

By: Guohui Li (Dalian Institute of Chemical Physics Dalian China)
Imprint: Elsevier - Health Sciences Division
Country of Publication: United States
Dimensions: Height: 229mm, Width: 152mm,
Weight: 450g
ISBN: 9780323959179
ISBN 10: 0323959172
Pages: 398
Publication Date: 28 March 2024
Audience: Professional and scholarly , Undergraduate
Format: Paperback
Publisher's Status: Active

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

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.