Abstract
The design of colloidal interactions to achieve target self-assembled structures has especially been done for compact objects such as spheres with isotropic interaction potentials, patchy spheres and other compact objects with patchy interactions. Inspired by the self-assembly of collagen-I fibrils and intermediate filaments, we here consider the design of interaction patterns on semiflexible chains that could drive their staggered assembly into regular (para)crystalline fibrils. We consider semiflexible chains composed of a finite number of types of interaction beads (uncharged hydrophilic, hydrophobic, positively charged and negatively charged) and optimize the sequence of these interaction beads with respect to the interaction energy of the semiflexible chains in a number of target-staggered crystalline packings. We find that structures with the lowest interaction energies, that form simple lattices, also have low values of L/D (where L is chain length and D is stagger). In the low interaction energy sequences, similar types of interaction beads cluster together to form stretches. Langevin Dynamics simulations confirm that semiflexible chains with optimal sequences self-assemble into the designed staggered (para)crystalline fibrils. We conclude that very simple interaction patterns should suffice to drive the assembly of long semiflexible chains into staggered (para)crystalline fibrils.
Highlights
The design of soft materials that self-assemble into programmable structures with physical properties that can be precisely controlled, is within reach thanks to technologies such as DNA nanotechnology [1], and the computational design of sequences for small globular proteins that self-assemble into precisely designed structures [2]
We focus on sequence variation and choose a single set of interaction parameter values representative for semiflexible collagen-like triple helices
We found that in optimal sequences for assembly into staggered hexagonal packings, interaction
Summary
The design of soft materials that self-assemble into programmable structures with physical properties that can be precisely controlled, is within reach thanks to technologies such as DNA nanotechnology [1], and the computational design of sequences for small globular proteins that self-assemble into precisely designed structures [2]. Isotropic interaction potentials have been designed that lead to the assembly of colloidal particles into quasi-crystals [4]. A large body of work, both experimental and theoretical, deals with patchy colloidal particles, with anisotropic interaction potentials, which can be designed for assembly into, e.g., into monodisperse icosahedral clusters [5] or specific crystal structures [6]. No work has been carried out yet on patchy rods, or patchy semiflexible chains. In nature, patchy semiflexible chains are abundant, a important example being those that exhibit staggered assembly into fibrils such as intermediate filaments and collagen-I.
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