Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

Journal of Molecular Modeling

Volumn 19, Issue 6, 2013, Pages 2329-2334

  El Hendawy, Morad M ^a   English, Niall J ^a   Mooney, Damian A ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

Carboxylation step; Linear scaling DFT; PM6; QM MM; Rubisco

Indexed keywords

CARBON DIOXIDE; RIBULOSEBISPHOSPHATE CARBOXYLASE;

ARTICLE; ATOM; CARBOXYLATION; COMPARATIVE STUDY; DENSITY FUNCTIONAL THEORY; ENZYME STRUCTURE; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; SOLVATION;

CARBON CYCLE; CARBON DIOXIDE; CATALYTIC DOMAIN; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; RIBULOSE-BISPHOSPHATE CARBOXYLASE;

EID: 84878760177     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1773-4     Document Type: Article

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