The intuitive answer would be no, right? I mean in a computer, nothing can go wrong, the results won’t depend on some silly batch of reagent containing an unknown but critical impurity. I won’t depend if it was sunny that day, or on whether the experimenter was listening to some really exciting music.
Consider first the structure. Singh et al predict the existence of stripes if the ligands are free to diffuse at the nanoparticle surface because of gains in conformational entropy. To the contrary, Gkeka et al predict that if ligands diffuse at the nanoparticle surface, minimization of electrostatic repulsion will lead to an homogeneous configuration. Who is right? Comments very much welcome here! [Suggestion for future theoretical studies: consider ligand exchange rather than diffusion as a mechanism for ligand self organization; probably more difficult, but more realistic…].
Consider next the question of insertion into, and penetration through, membranes. Three group of authors have published theoretical articles trying to explain why stripy nanoparticles penetrate membranes (we have challenged both the existence of stripy nanoparticles and their special cell-penetrating properties). All three papers conclude that those particles -which have a substantial hydrophobic coverage – have a gain in energy when inserted into the membrane. The values, rankings, and interpretations however wildly differ. Thus, Li et al predicts a lower energy gain for stripy nanoparticles than for random ones. Gkeka et al predicts the opposite and Van Lehn predicts that the morphology does not make any difference at all! Van Lehn however interpret high gain upon fusion as indicating particles which are likely to translocate through membranes: they write that “bilayer fusion is the critical intermediate step in membrane penetration”. To the contrary, both of the other papers focus on the energy profile along the translocation path (as also this paper about C60) and interpret a low energy gain as a low energy barrier therefore favouring translocation (the ideal being a flat energy profile effectively corresponding to free diffusion).
Of course, messiness is a good thing, but I could do with some help, comments (as usual) welcome…