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Table 1 PM3 data for the 20 amino acids.

From: Electronic properties of amino acid side chains: quantum mechanics calculation of substituent effects

  Mulliken populationa Polarizability
  Amino Acid Cyclohexanol Phenol (A3)
  N C O O H O H  
P 5.1340 4.2388 3.5314 6.6336 6.3268 0.7883 6.2674 0.7784 4.3
C 4.1918 4.6375 3.4483 6.5367 6.3264 0.7882 6.2595 0.7773 2.7
A 4.2048 4.5978 3.4552 6.5453 6.3277 0.7888 6.2615 0.7781 1.1
I 4.4251 4.4995 3.5018 6.5272 6.3281 0.7889 6.2614 0.7782 4.3
E 4.4723 4.4447 3.5051 6.6012 6.3454 0.7951 6.2811 0.7899 4.1
V 4.2068 4.6039 3.4648 6.5416 6.3267 0.7884 6.2673 0.7784 3.2
L 4.2043 4.5929 3.4581 6.5472 6.3269 0.7885 6.2609 0.7784 4.2
D 4.5761 4.3934 3.5257 6.5880 6.3482 0.7934 6.2775 0.7954 3.0
G 4.1766 4.7053 3.4629 6.5511 6.3271 0.7883 6.2614 0.7774 0.03
W 4.2111 4.5755 3.4645 6.5537 6.3272 0.7889 6.2685 0.7789 12.1
M 4.1951 4.6201 3.4468 6.5369 6.3271 0.7891 6.2620 0.7770 5.1
H 4.2906 4.5323 3.4741 6.5614 6.3285 0.7882 6.2617 0.7795 6.3
S 4.1828 4.6620 3.4635 6.5441 6.3271 0.7880 6.2617 0.7776 1.6
F 4.2128 4.5783 3.4638 6.5490 6.3272 0.7887 6.2618 0.7780 8.0
Q 4.2029 4.6050 3.4588 6.5447 6.3263 0.7873 6.2596 0.7767 4.8
Y 4.2091 4.5836 3.4611 6.5514 6.3268 0.7888 6.2620 0.7776 8.8
T 4.1873 4.6438 3.4584 6.5433 6.3265 0.7878 6.2660 0.7771 2.7
R 4.2113 4.5381 3.4861 6.5801 6.3127 0.7857 6.2469 0.7699 8.5
K 4.2248 4.5119 3.5041 6.5645 6.3137 0.7867 6.2541 0.7653 5.2
N 4.3075 4.5431 3.4674 6.5528 6.3267 0.7869 6.2608 0.7754 3.7
  1. aThese data refer to results of PM3 calculations for the main chain atoms of the amino acids and the hydroxyl group of cyclohexanol or phenol.