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. Author manuscript; available in PMC: 2013 Dec 1.
Published in final edited form as: J Chem Theory Comput. 2012 Oct 6;8(12):5092–5106. doi: 10.1021/ct3006826

Figure 3.

Figure 3

a) Photoactive yellow protein (PYP) with the coumarate chromophore shown in CPK representation and the protein in ribbon representation. QM region 5 is highlighted in purple. (b) Additionally showing the water sphere (32 Å radius) included in the MM region.