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. 2022 Feb 9;15(9):e202102551. doi: 10.1002/cssc.202102551

Figure 3.

Figure 3

Local structural and dynamics observables for 45 BSLA variants (including 15 non‐beneficial and 30 beneficial variants) in 60 % (v/v) DMSO. (a) Structural properties (5 observables), solvation phenomenon (4 observables), and interaction energy (6 observables) investigation on the substituted sites of BSLA non‐beneficial and beneficial variants in 60 % (v/v) DMSO. (b) The number of DMSO molecules around the BSLA substituted residue in 60 % (v/v) DMSO. The calculated number of DMSO was averaged over the last 40 ns from three independent MD runs. Left panel: position 1–94; right panel: position 95–181. The cut‐off distance was determined from the radial distribution function (RDF) of DMSO around BSLA residues when the “central” atom S2 showed first minima approximately at this distance, [32] thereby a 6.8 Å cut‐off was employed for DMSO. (c) The RMSF of the substituted residue in BSLA non‐beneficial/beneficial (group 1) variants in 60 % (v/v) DMSO during MD simulations. The RMSF was averaged over the last 40 ns from three independent MD runs.