Figure_6.tif (227.7 kB)
Reaction Enthalpy Profile for chorismate mutase.
figure
posted on 2013-04-12, 00:18 authored by Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. JensenThe 7 profiles are calculated with ONIOM at the MP2/cc-pVDZ:EFMO-RHF/6-31G(d) level of theory. The black line is the average reaction energy, gray lines are individual reaction paths. The blue line is the reaction path discussed in detail, in the results section.
