Interspecies Comparison of Interaction Energies between Photosynthetic Protein RuBisCO and 2CABP Ligand.

ABSTRACT: Ribulose 1,5-bisphosphate carboxylase/oxygenase (RuBisCO) functions as the initial enzyme in the dark reactions of photosynthesis, catalyzing reactions that extract CO₂ from the atmosphere and fix CO₂ into organic compounds. RuBisCO is classified into four types (isoforms I-IV) according to sequence-based phylogenetic trees. Given its size, the computational cost of accurate quantum-chemical calculations for functional analysis of RuBisCO is high; however, recent advances in hardware performance and the use of the fragment molecular orbital (FMO) method have enabled the ab initio analyses of RuBisCO. Here, we performed FMO calculations on multiple structural datasets for various complexes with the 2'-carboxylarabinitol 1,5-bisphosphate (2CABP) ligand as a substrate an

SUBMITTER: Fujii M 

PROVIDER: S-EPMC9570433 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature