Building a Graphical Interface for Exploring Protein Dynamics and Spectroscopy - PigmentHunter

Building a Graphical Interface for Exploring Protein Dynamics and Spectroscopy - PigmentHunter

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Motivation

5 of 41

5 of 41

Motivation

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Building a Graphical Interface for Exploring Protein Dynamics and Spectroscopy - PigmentHunter

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  1. 1 Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App.
  2. 2 Acknowledgements
  3. 3 Outline
  4. 4 PigmentHunter Interface and Workflow Applications and Examples
  5. 5 Motivation
  6. 6 Checklist:
  7. 7 PigmentHunter: The 'Point-and-Click' Simulation Tool
  8. 8 Background and Significance
  9. 9 An Overview of PigmentHunter's Workflow
  10. 10 Background and Significance
  11. 11 Main Window 1. Characterizing Pigments
  12. 12 nanoHub Embedded Libraries
  13. 13 iPywidgets 1. Characterizing Pigments
  14. 14 NGLView 1. Characterizing Pigments
  15. 15 Pigments
  16. 16 Outline
  17. 17 Pigment Repairs and Biosymmetry Operations
  18. 18 Pigment Repairs and Biosymmetry Operations
  19. 19 Protein Repairs and Mutations
  20. 20 Protein Repairs and Mutations
  21. 21 Background and Significance
  22. 22 Molecular Dynamics MD Organizer
  23. 23 PyMol and Gromacs Implementation
  24. 24 Outline
  25. 25 Structure-Spectrum Connection
  26. 26 The Frenkel Exciton Model
  27. 27 Exciton Menu and Spectrum Calculation Window
  28. 28 Exciton Menu and Spectrum Calculation Window
  29. 29 Brief Overview and File Organization
  30. 30 Outline
  31. 31 Predicting Experimental Electrostatic Frequency Shifts
  32. 32 Predicting Experimental Electrostatic Frequency Shifts
  33. 33 Ring Distortion Site Energies with PSI and PSII
  34. 34 Ring Distortion Site Energies with PSI and PSII
  35. 35 Site Energy Calculations for Low Symmetry FMO Complex
  36. 36 Site Energy Calculations for Low Symmetry FMO Complex
  37. 37 Site Energy Calculations for Low Symmetry FMO Complex
  38. 38 Site Energy Calculations for Low Symmetry FMO Complex
  39. 39 Site Energy Calculations for Low Symmetry FMO Complex
  40. 40 Adjusting Excitonic Parameters with LH2
  41. 41 Conclusions

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