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. Author manuscript; available in PMC: 2022 May 20.
Published in final edited form as: J Phys Chem A. 2021 Mar 30;125(19):4216–4232. doi: 10.1021/acs.jpca.1c00736

Figure 4:

Figure 4:

Glycine, alanine, and valine dipeptide FESs analyzed with vFEP and MBAR. The ϕ and ψ coordinates are the peptide dihedral angles. The umbrella window spacing is 8 degrees in each dimension. Analysis with vFEP (B-spline) was performed using B-spline order 5 and 10 degree node spacing.