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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
.md
.pdf
Analysis notebooks of single MD runs
2.
Analysis notebooks of single MD runs
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Here are the analysis notebooks of the single MD runs.