Christensen, Anders Steen5; Svendsen, Casper Steinmann3; Fedorov, Dmitri G4; Jensen, Jan Halborg6
1 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet2 Department of Chemistry, Faculty of Science, Københavns Universitet3 Institut for Fysik, Kemi og Farmaci4 National Institute of Advanced Industrial Science and Technology (AIST)5 Department of Chemistry, Faculty of Science, Københavns Universitet6 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.
Plos One, 2014, Vol 9, Issue 2
Models, Molecular; Protein Multimerization; Protein Structure, Quaternary; Protein Structure, Tertiary; Proteins; Quantum Theory; Thermodynamics