Computer generated active site-substrate

In terms of complexity, the culmination of the journey for the Kemp elimination was the computational design of two different Kemp eliminases. The first Kemp ehminase was designed in 2008 by a joint effort of at least three different laboratories. In this case, the design started from the known catalytic mechanism of the Kemp elimination, with a base abstracting the proton bound to the C3 carbon of the substrate, and used quantum mechanical calculations of the transition state structure to generate active site... 

Figure 4. The molecular electrostatic potential generated by the [Zn(NHs)sOH HCONH2]+ complex, simulating the interaction of the active site of carboxypep-tidase with a peptide substrate geometries are from (82). The plane is parallel to the molecular plane of formamide at a distance of 1 A. See legend to Figure 3 for computational details. (Q) 95.0 (Q) 100 (A) 110 ( ) 140 (X) 170 (0) 200 ...

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