. Author manuscript; available in PMC: 2022 Aug 31.

Published in final edited form as: Photosynth Res. 2022 Jan 10;152(2):177–191. doi: 10.1007/s11120-021-00888-2

Table 1.

Lowest energy coefficient set and calculated PIPER binding energy of the top model associated with each docking simulation of PsbQ(′) binding

Type	Organism	Lowest energy coefficient set	Top model’s energy (kcal/mol)^a
Cyanobacteria	S. 6803^b	Electrostatic-favored	−978
	T. elongatus	Electrostatic-favored	−737
	T. vulcanus	Electrostatic-favored	−790
Algae	C. reinhardtii	Electrostatic-favored	−2907
	C. caldarium	Hydrophobic-favored	−970
	C. gracilis	Electrostatic-favored	−2092
Plants	P. sativum	Electrostatic-favored	−2003
	A. thaliana	Electrostatic-favored	−1363

The S. oleracea simulation is excluded from this list because no docking cluster was consistent with the experimentally derived molecular structure. Top model energies likely to be overestimated are in bold

The energies reported in this table are the PIPER energies calculated by ClusPro and do not correspond to valid binding free energies, but can be used for a general comparison of binding interactions from the docking algorithm (Kozakov et al. 2017)

Synechocystis 6803 is abbreviated as S. 6803 in the table