Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

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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.

Original languageEnglish
Article numbere88800
JournalPloS one
Volume9
Issue number2
Number of pages6
ISSN1932-6203
DOIs
Publication statusPublished - 2014

Bibliographical note

OA

    Research areas

  • Models, Molecular, Protein Multimerization, Protein Structure, Quaternary, Protein Structure, Tertiary, Proteins, Quantum Theory, Thermodynamics

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