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. Author manuscript; available in PMC: 2017 Mar 3.
Published in final edited form as: J Phys Chem B. 2015 Dec 15;120(8):2053–2070. doi: 10.1021/acs.jpcb.5b10527

Figure 4.

Figure 4

Evolution of ChelpG charge (in a.u.) on carbonyl oxygen atom of acrylic aldehyde computed at M06-2X/6-31+G(d,p)//OPLS-AA/TIP3P level along the 1D-PMFs (A) and IRCs (B) of the Diels-Alder reaction path in aqueous solution (in blue), wild-type CALB (in black) and Ser105Ala CALB (in orange) with 1,3-butadiene.