Figure_4.tif (741.7 kB)
Electronic energy versus reaction coordinate for the convesion of chorismate to prephanate in Chorismate Mutase.
figure
posted on 2014-02-18, 02:50 authored by Anders S. Christensen, Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. JensenThe three reation paths are calculated using the FDD/EFMO-RHF:MP2 approach with three different basis sets on the reaction complex in the MP2 layer. The 6-31G(d) basis set was used for the RHF layer in all three cases.
