Protein crystallizing assembly via free and grafted linkers

"Proteins have potential to form numerous lattices due to their highly anisotropic shape. However, the forces required to arrange proteins in a periodic fashion are not understood. In this study we introduce a coarse grained MD simulation approach to study the effects of length and geometry of linkers on the 3 D crystalline assembly of ferritin protein. We find the optimal linker length dependence on the linker to protein ratio beyond which linkers fail to hold the proteins in a crystalline structure. We also study the effect of the length of the grafted linkers on the formation of the protein arrays. In the linker grafted case, we do not find an optimal length suggesting that the grafting of linkers on the protein surface is a better route to yield rich porosity crystalline structures. Our analysis suggests that the emergence of the optimal linker length is rooted at the expense of rotational freedom of the longer linker. The computationally inexpensive method that we present in this study could be useful as the guidelines to understand the assembly of complex molecules."