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. Author manuscript; available in PMC: 2023 Apr 12.
Published in final edited form as: J Chem Theory Comput. 2022 Feb 28;18(4):2530–2542. doi: 10.1021/acs.jctc.1c00714

Figure 5:

Figure 5:

Effect of the strong hydrogen-bond between E199 and catecholate on the free energy surface (FES) in COMT. (a) FES of M2, M3 and M3 without the SHAKE protocol on the CAT-O-H bond (UNS). (b) FES of proton transfer given by the asymmetric stretch of the Catechol O, Catechol H, and an E199 acceptor oxygen.