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Table 1 Number of canonical conformers obtained for the 20 pAAs employing TorsiFlex

From: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

Amino acid HF DFT Number of conformers [Ref.]
Asp 169 127 139 [58], 37 [70], 76 [71]
Glu 513 415 143 [70], 165 [69], 197 [71]
Ala 11 11 10 [49], 13 [50], 9 [70], 15 [71]
Gly 12 9 8 [60, 71]
Ile 114 95 12 [65], 59 [70], 76 [71]
Leu 130 95 8 [65], 53 [70], 85 [71]
Pro 20 16 18 [52], 3 [70], 22 [71]
Val 35 30 6 [65], 19 [70], 22 [71]
Asn 91 64 62 [55], 23 [70], 49 [71]
Gln 271 181 72 [70], 143 [68], 134 [71]
Phe 41 35 37 [57], 20 [70], 25 [71]
Trp 95 76 45 [53], 37 [70], 57 [71]
Tyr 80 65 76 [54], 38 [70], 43 [71]
Arg 3 199 2 811 520 [70], 1 218 [71]
HisD 76 60 10 [64], 57 [71]
HisE 93 70 15 [64], 47 [71]
Lys 2 224 1 944 927 [61], 391 [70], 733 [71]
Ser 73 64 51 [49], 74 [66], 30 [70], 59 [71]
Thr 68 58 56 [63], 65 [66], 29 [70], 47 [71]
Cys 79 66 42 [49], 71 [62], 87 [66], 50 [70], 99 [71]
Met 271 216 27 [48], 113 [70], 246 [71]
  1. Second and third columns list the number of conformers obtained at the LL and HL, respectively. The last row indicates the number of conformers obtained in previous works with the reference between square brackets. Two histidine tautomers, HisD, and HisE have been considered (also referred in literature as His[N\(^\tau\)H] and His[N\(^\pi\)H], respectively). HF and DFT refer to the HF/3-21G and M08-HX/MG3S levels, respectively
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Journal of Cheminformatics

ISSN: 1758-2946

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