Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more.
1. 1 Introduction - p. page_74 2. 2 Theoretical background - p. page_77 3. 3 Implementation - p. page_91 4. 4 Applications of UNICORN - p. page_103 5. 5 Conclusions - p. page_113 6. Acknowledgments - p. page_114 7. Chapter Three: How to learn from inconsistencies: Integrating molecular simulations with experimental data - p. page_122 8. Chapter Four: Enhanced sampling and free energy calculations for protein simulations - p. page_176 9. Chapter Five: Long-time methods for molecular dynamics simulations: Markov State Models and Milestoning - p. page_213 10. Chapter Six: Protein thermal stability - p. page_237 11. Chapter Seven: Computer simulations of protein–membrane systems - p. page_272 12. Abstract - p. page_273 13. 1 Introduction - p. page_277 14. 2 Lipid force fields - p. page_294 15. 3 MD simulation setup and analysis of protein–membrane systems - p. page_324 16. 4 Case studies for protein–membrane systems - p. page_331 17. 5 Conclusions and future directions - p. page_376 18. Acknowledgments - p. page_378 19. Chapter Eight: Minimalistic coarse-grained modeling of viral capsid assembly - p. page_403 20. Chapter Nine: Aggregation of disease-related peptides - p. page_434 21. Chapter Ten: Computational studies of protein aggregation mediated by amyloid: Fibril elongation and secondary nucleation - p. page_460 22. Chapter Eleven: Aggregation and coacervation with Monte Carlo simulations - p. page_504 23. Index - p. page_521
Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more.
1. 1 Introduction - p. page_74 2. 2 Theoretical background - p. page_77 3. 3 Implementation - p. page_91 4. 4 Applications of UNICORN - p. page_103 5. 5 Conclusions - p. page_113 6. Acknowledgments - p. page_114 7. Chapter Three: How to learn from inconsistencies: Integrating molecular simulations with experimental data - p. page_122 8. Chapter Four: Enhanced sampling and free energy calculations for protein simulations - p. page_176 9. Chapter Five: Long-time methods for molecular dynamics simulations: Markov State Models and Milestoning - p. page_213 10. Chapter Six: Protein thermal stability - p. page_237 11. Chapter Seven: Computer simulations of protein–membrane systems - p. page_272 12. Abstract - p. page_273 13. 1 Introduction - p. page_277 14. 2 Lipid force fields - p. page_294 15. 3 MD simulation setup and analysis of protein–membrane systems - p. page_324 16. 4 Case studies for protein–membrane systems - p. page_331 17. 5 Conclusions and future directions - p. page_376 18. Acknowledgments - p. page_378 19. Chapter Eight: Minimalistic coarse-grained modeling of viral capsid assembly - p. page_403 20. Chapter Nine: Aggregation of disease-related peptides - p. page_434 21. Chapter Ten: Computational studies of protein aggregation mediated by amyloid: Fibril elongation and secondary nucleation - p. page_460 22. Chapter Eleven: Aggregation and coacervation with Monte Carlo simulations - p. page_504 23. Index - p. page_521
