Table 4. Amide bridge interaction energies between the two amide amino acids (Asn and Gln).
MP2 | /6–311+ | G(d,p) | CCSD(T) | /6–311+ | G(d,p) | |||
---|---|---|---|---|---|---|---|---|
Interaction | Gaseous | phase | Aqueous | phase | Gaseous | phase | Aqueous | phase |
pairs | ΔE s-b | Bond | ΔE s-b | Bond | ΔE s-b | Bond | ΔE s-b | Bond |
kJ/mol | Å | kJ/mol | Å | kJ/mol | Å | kJ/mol | Å | |
Asn-Asn | -61.90 | 1.884 | -9.407 | 2.102 | -69.28 | 1.862 | -13.61 | 1.984 |
Asn-Gln | -52.57 | 1.943 | -9.254 | 2.292 | -67.80 | 1.881 | -11.78 | 2.005 |
Gln-Gln | -59.07 | 1.902 | -12.766 | 2.183 | -68.41 | 1.863 | -12.75 | 1.990 |