MacroConf
  • MacroConf – Dataset & Workflows to assess cyclic peptide solution structures
  • 1. The MacroConf dataset
  • 2. Analysis notebooks of single MD runs
    • 2.1. 22-H2O-GaMD-2000-0
    • 2.2. 22-H2O-cMD-2000-0
    • 2.3. 22-H2O-aMD-2000-0
    • 2.4. 22-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.5. 22-Chloroform-GaMD-2000-0
    • 2.6. 22-H2O-GaMD-1000-0
    • 2.7. 24-H2O-GaMD-2000-0
    • 2.8. 24-H2O-cMD-2000-0
    • 2.9. 33-H2O-GaMD-2000-0
    • 2.10. 33-H2O-cMD-2000-0
    • 2.11. 49-H2O-GaMD-2000-0
    • 2.12. 49-H2O-cMD-2000-0
    • 2.13. 50-H2O-GaMD-2000-0
    • 2.14. 50-H2O-cMD-2000-0
    • 2.15. 51-H2O-GaMD-2000-0
    • 2.16. 51-H2O-cMD-2000-0
    • 2.17. 55-H2O-GaMD-2000-0
    • 2.18. 55-H2O-cMD-2000-0
    • 2.19. 56-H2O-GaMD-2000-0
    • 2.20. 56-H2O-cMD-2000-0
    • 2.21. 57-H2O-GaMD-2000-0
    • 2.22. 57-H2O-cMD-2000-0
    • 2.23. 58-H2O-GaMD-2000-0
    • 2.24. 58-H2O-cMD-2000-0
    • 2.25. 59-H2O-GaMD-2000-0
    • 2.26. 59-H2O-cMD-2000-0
    • 2.27. 60-H2O-GaMD-2000-0
    • 2.28. 60-H2O-cMD-2000-0
    • 2.29. 61-H2O-GaMD-2000-0
    • 2.30. 61-H2O-cMD-2000-0
    • 2.31. 62-H2O-GaMD-2000-0
    • 2.32. 62-H2O-cMD-2000-0
    • 2.33. 63-H2O-GaMD-2000-0
    • 2.34. 63-H2O-cMD-2000-0
    • 2.35. 64-H2O-GaMD-2000-0
    • 2.36. 64-H2O-cMD-2000-0
    • 2.37. 65-H2O-GaMD-2000-0
    • 2.38. 65-H2O-cMD-2000-0
    • 2.39. 66-H2O-GaMD-2000-0
    • 2.40. 66-H2O-cMD-2000-0
    • 2.41. 68-H2O-GaMD-2000-0
    • 2.42. 68-H2O-cMD-2000-0
    • 2.43. 1_1-Chloroform-cMD-2000-0
    • 2.44. 1_1-Chloroform-GaMD-2000-0
    • 2.45. 1_2-DMSO_GAFF_RESP-cMD-2000-0
    • 2.46. 1_2-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.47. 22-DMSO_GAFF_RESP-cMD-2000-0
    • 2.48. 24-DMSO_GAFF_RESP-cMD-2000-0
    • 2.49. 24-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.50. 27-DMSO_GAFF_RESP-cMD-2000-0
    • 2.51. 27-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.52. 28-DMSO_GAFF_RESP-cMD-2000-0
    • 2.53. 28-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.54. 29-DMSO_GAFF_RESP-cMD-2000-0
    • 2.55. 29-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.56. 30-DMSO_GAFF_RESP-cMD-2000-0
    • 2.57. 30-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.58. 31-DMSO_GAFF_RESP-cMD-2000-0
    • 2.59. 31-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.60. 32-DMSO_GAFF_RESP-cMD-2000-0
    • 2.61. 32-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.62. 33-DMSO_GAFF_RESP-cMD-2000-0
    • 2.63. 33-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.64. 35-DMSO_GAFF_RESP-cMD-2000-0
    • 2.65. 35-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.66. 36-DMSO_GAFF_RESP-cMD-2000-0
    • 2.67. 36-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.68. 38-DMSO_GAFF_RESP-cMD-2000-0
    • 2.69. 38-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.70. 39-DMSO_GAFF_RESP-cMD-2000-0
    • 2.71. 39-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.72. 40-DMSO_GAFF_RESP-cMD-2000-0
    • 2.73. 40-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.74. 41-DMSO_GAFF_RESP-cMD-2000-0
    • 2.75. 41-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.76. 42-DMSO_GAFF_RESP-cMD-2000-0
    • 2.77. 42-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.78. 49-DMSO_GAFF_RESP-cMD-2000-0
    • 2.79. 49-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.80. 50-DMSO_GAFF_RESP-cMD-2000-0
    • 2.81. 50-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.82. 51-DMSO_GAFF_RESP-cMD-2000-0
    • 2.83. 51-DMSO_GAFF_RESP-GaMD-2000-0
    • 2.84. 52-H2O-cMD-2000-0
    • 2.85. 52-H2O-GaMD-2000-0
    • 2.86. 22-DMSO_GAFF_RESP-GaMD-2000-1
    • 2.87. 22-H2O-GaMD-1000-0
    • 2.88. 22-H2O-GaMD-1000-0
  • 3. Comparison of MD simulations for single compounds
    • 3.1. Compound 55
    • 3.2. Compound 56
    • 3.3. Compound 22
    • 3.4. Compound 22
    • 3.5. Compound 22
    • 3.6. Compound 22
  • 4. Comparison of MD simulations & Conformer generators for the whole dataset
    • 4.1. Method Comparison
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2.7. Analysis Notebook

By Daniel Crusius
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