M. Ramek and M. Flock,
Ab-initio SCF investigation of gamma-aminobutyric acid,
Amino Acids 8, 271-289 (1995).

 


Publication summary:

The potential energy surface of the neutral form of gamma-aminobutyric acid (GABA) was investigated by means of ab initio 4-31G SCF calculations. Geometries, energies, and selected wave numbers of all 62 symmetry unique local minima are reported. Intramolecular interactions and all reactions, which involve the intramolecular hydrogen bond, are discussed and compared with those present in the homologues beta-alanine and glycine.

Interactive viewing:

The following list contains links to all 62 RHF/4-31G optimized GABA conformers, labeled by their relative energy in kJ/mol. These links return the coordinates in alchemy format, intended for interactive viewing via RasMol. As a prerequisite, RasMol has to be installed and set up as a helper application of the WWW-browser, in a form similar to the following (which works for Netscape 3.x or 4.x running on a Unix platform; a more detailed description of configuration details can be found elsewhere).

MIME-Type: chemical/x-alc
Suffix: alc
Application: /...path.../rasmol -alchemy %s > /dev/null

Viewers that experience difficulties in recognizing two colored dots in the little graphic next to this paragraph should adjust the RasMol background color by using a command similar to the following, and experiment to find a suitable triple of numbers between 0 and 255.

Application: echo 'background [51,51,51]' | /...path.../rasmol -alchemy %s > /dev/null

  1.   0.000  
  2.   0.840  
  3.   1.571  
  4.   2.263  
  5.   4.197  
  6.   6.207  
  7.   6.734  
  8.   6.849  
  9.   6.960  
  10.   7.281  
  11.   7.382  
  12.   7.398  
  13.   7.473  
  14.   8.132  
  15.   8.273  
  16.   8.290  
  17.   8.604  
  18.   8.808  
  19.   8.969  
  20.   9.161  
  21.   9.428  
  22.   9.905  
  23. 10.157  
  24. 10.272  
  25. 10.393  
  26. 10.425  
  27. 10.654  
  28. 11.352  
  29. 11.435  
  30. 11.640  
  31. 11.995  
  32. 12.152  
  33. 13.245  
  34. 15.499  
  35. 31.062  
  36. 31.913  
  37. 32.231  
  38. 34.017  
  39. 39.022  
  40. 39.604  
  41. 40.239  
  42. 40.987  
  43. 41.059  
  44. 41.277  
  45. 41.902  
  46. 42.048  
  47. 42.117  
  48. 42.370  
  49. 42.567  
  50. 42.930  
  51. 43.072  
  52. 44.296  
  53. 45.418  
  54. 45.681  
  55. 45.942  
  56. 45.961  
  57. 46.944  
  58. 47.193  
  59. 48.105  
  60. 49.099  
  61. 49.263  
  62. 50.181  

Related links:


Informations required by Austrian law (Offenlegung gem. §25 MedienG): Dr. Michael Ramek, Graz.