Skip to main content

Table 4 The π-π stacking interaction energies between His and aromatic amino acids in gas phase

From: The multiple roles of histidine in protein interactions

 

B3LYP

CCSD

aHis

Energy b

Length c

Energy b

Length c

Imid-Phe

−0.093

5.754

−3.084

3.822

Imid-Tyr

−0.098

5.331

−3.463

3.714

Imid-Trp

−0.535

4.938

−4.035

3.740

d His-Arg+

−2.402

3.914

−5.043

3.522

a His+

    

Imid+-Phe

−1.696

4.224

−3.683

3.633

Imid+-Tyr

−1.733

4.082

−4.143

3.564

Imid+-Trp

−6.514

3.798

−8.425

3.478

  1. a Histidine (His) is simplified as the aromatic motif imidazole (Imid).
  2. b Energies are in kcal/mol, calculated by using CCSD/6-31+G(d,p) and  B3LYP/6-31+G(d,p) methods.
  3. c The distance between two π-planes, in angstrom (Ǻ ).
  4. d The motif CHNH2NH2+ of protonated Arg+ forms a π-plane.
Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us