Skip to main content
. 2023 Jan 6;127(2):505–513. doi: 10.1021/acs.jpcb.2c07232

Table 1. Contributions of Solvation to the Absorption Energies of Protonated Chlc1 and Chlc2 in FCP (in meV).

    Chlc1 Chlc2
protein all components –73 (≈11 nm) –46 (≈7 nm)
  Lys136 –48 (≈7 nm)
  fucoxanthin307 –18 (≈3 nm)
  Arg31a –1 (≈0 nm)
  fucoxanthin306 –11(≈2 nm)
bulk water   –73 (≈11 nm) –84 (≈13 nm)
       
total   –147 (≈22 nm) –130 (≈20 nm)
a

Arg31 does not contribute to the decrease in the absorption energy of Chlc2 because Arg31 is oriented away from protonated Chlc2 in the QM/MM-optimized structure (7.7 Å, Figure 3b).