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Map of electrostatic potential (MEP) of the RC (A) and of the TS (B), for the Diels-Alder reaction between 1,3-butadiene and acrylic aldehyde in aqueous solution, in the wild-type CALB and in the Ser105Ala CALB. Results obtained at M06-2X/6-31G+(d,p) level with ESP point charges of the environment.
