Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Energy diagram of the HOMO and LUMO of the reactants and RC for the acrylic aldehyde and 1,3-butadiene reaction in aqueous solution (A), in the wild-type CALB (B) and in the Ser105Ala CALB (C). Results obtained at M06-2X/6-31G+(d,p) level using CHelpG charges distribution of the protein and water molecules in the calculations.
