3.3 | Dynamic stability of designed OsL1:OsS1
heterotetramers
To gain a better understanding of the crucial interfaces and residues
implicated in the interaction between OsL1 and OsS1, we initially
constructed three hypothetical models of OsL1:OsS1 heterotetramers (C-I,
C-II, and C-III; Figure 3A). Subsequently, we performed molecular
simulations for a cumulative duration of 100 ns (2 replicates) to
investigate the dynamics of these complexes. After obtaining the MD
trajectories, we analyzed the backbone RMSD and Rg of the complexes to
gauge the complex stability and compactness. As shown in Figure 3, the
RMSD of C-II conversed immediately after 3-5 ns of the production run
(Figure 3C), while the C-I and C-III showed RMSD with significantly
higher deviations (~6-8Å) (Figure 3B, 3D). Moreover, we
observed a more stable and conserved gyradius in C-II compared to C-I
and C-III (Figure 3E-3G). In addition, the conformational snapshots of
pre- and post-MD snapshots of heterotetramer models (Figure S2) and
intermolecular H-bonds at different interfaces with respect to the
simulation time (Figure S3) indicated a stable association of the OsL1
and OsS1 subunits in C-II.