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. Author manuscript; available in PMC: 2018 Jun 13.
Published in final edited form as: J Chem Theory Comput. 2017 May 12;13(6):3031–3048. doi: 10.1021/acs.jctc.7b00125

Figure 4. Orientation-dependent disulfide bonding model.

Figure 4

(A) Degrees of freedom evaluated by the disulfide bonding energy: sulfur—sulfur distance, dSS, angle between the β-carbon and two sulfur atoms, θCSS, dihedral corresponding to rotation about the α -Carbon and sulfur bond ϕCαS, and dihedral corresponding to rotation about the S—S bond ϕSS. (B) EdslfSS, (C) EdslfCSS (D) EdslfCαCβSS (E) EdslfCβSSCβ.