Simulations of Grafted Methylcellulose Chains in Solution

Recent experiments on methylcellulose chain grafted with polyethylene glycol in solution showed inhibition in methylcellulose fibril formation at high grafting density. We utilize coarse-grained molecular dynamics simulations to understand the influence of grafting on methylcellulose chains. The interaction between the grafts and the methylcellulose chains, as well as the grafting density, are systematically varied. Single chain simulations show that the precursor toroidal structure responsible for fibril formation is hampered by the graft, while Multi chain simulations show that the distance between the centers of masses of the chains increase beyond the minimum capture radius required for fibril formation at high grafting densities. We further demonstrate that conformational fluctuations are suppressed with increasing grafting density. Together, our results support the suppression in fibril formation in grafted methylcellulose systems.