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. Author manuscript; available in PMC: 2024 Jan 12.
Published in final edited form as: J Phys Chem B. 2019 Aug 7;123(32):6952–6967. doi: 10.1021/acs.jpcb.9b05206

Figure 1: Schematic of the HS aided proton walk algorithm.

Figure 1:

During the transformation, the potential is set such that the two interchanging residues are both uncharged, while having the high free energy of solvation of the charged state, and the Lennard-Jones are set to half of those of the fully grown atom. Spheres represent amino acids, colored in black for uncharged moieties, blue for charged moities, and pink for moieties that are in the alternative potential state used for charge transfer in the auxilary Markov chain.