Svendsen, Casper Steinmann4; Fedorov, Dmitri G.3; Jensen, Jan Halborg5
1 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet2 Department of Chemistry, Faculty of Science, Københavns Universitet3 National Institute of Advanced Industrial Science and Technology (AIST)4 Department of Chemistry, Faculty of Science, Københavns Universitet5 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet
towards all ab initio biochemistry
We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We determine the reaction barrier of chorismate mutase to be [Formula: see text] kcal mol(-1) for MP2/cc-pVDZ and [Formula: see text] for MP2/cc-pVTZ in an ONIOM approach using EFMO-RHF/6-31G(d) for the high and low layers, respectively.