Table 1 Vertical excitation energies of the retinal chromophore incorporated in the protein and in vacuum

From: Red-shifting mutation of light-driven sodium-pump rhodopsin

Protein

ΔES1−S0 (Protein) (kcal mol−1)

ΔES1−S0 (Vacuum) (kcal mol−1)

ΔES1−S0 (Protein – Vacuum) (kcal mol−1)

KR2 WT

55.2

43.1

+12.1

P219G

54.3 (−0.9)

43.8 (+0.7)

+10.5 (−1.6)

P219T

53.5 (−1.7)

44.5 (+1.3)

+9.0 (−3.1)

S254A

53.1 (−2.1)

43.6 (+0.5)

+9.5 (−2.6)

P219T/S254A

51.5 (−3.7)

45.9 (+2.7)

+5.6 (−6.5)

  1. The energy differences (ΔES1−S0) between the ground (S0) and first electronically excited state (S1) were calculated by the QM/MM models using the ARM protocol. The values for the retinal chromophore in the protein (Protein), isolated in vacuum (Vacuum), and their difference (Protein − Vacuum) are shown. The values in the parenthesis for the mutants show the difference from KR2 WT
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