Table_1.xls (5.5 kB)
Electronic energy barrier for the conversion of prephanate to chorismate in Chorismate Mutase and the corresponding reaction coordinate for the transition state.
dataset
posted on 2014-02-18, 02:50 authored by Anders S. Christensen, Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. Jensen“EFMO” results are from the presented work, calculated at the EFMO-RHF:MP2 level of theory with basis set denoted in the MP2 basis column for the reation complex and 6-31G(d) basis set for the rest of the system. “ONIOM” results are obtained from Steinmann et al.[21] where the structure is optimized at the RHF level with the 6-31G(d) basis set and MP2 with the basis set denoted in the MP2 basis column in an ONIOM correction.