Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein

B. L. Grigorenko, E. D. Kots, A. I. Krylov, and A. V. Nemukhin
Mendeleev Comm.  29, 187 – 189 (2019)

The quantum mechanics/molecular mechanics approach is used to model the chain of elementary reactions involved in the backbone cyclization of the initially non-cyclized Gly65-Gly66-Gly67 tripeptide inside the protein matrix of the green fluorescent protein (GFP) Ser65Gly/Tyr66Gly mutant. The computationally characterized reaction mechanism provides support for understanding chromophore maturation in GFP-like fluorescent proteins.

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