Coarse-grained molecular dynamics simulations of α-1,3-glucan

摘要: In this paper we present a computational study of aggregation in aqueous solutions α-1,3-glucan captured using coarse-grained (CG) model that can be extended to other polysaccharides. This CG captures atomistic geometry (i.e., relative placement the hydrogen bonding donors and acceptors within monomer) monomer, directional interactions due donor–acceptor bonds, their effect on multiple chains without extensive resources needed for simulations with models. Using model, conduct molecular dynamics assess varying chain length bond interaction strengths at finite concentrations implicit solvent. We quantify strength aggregate, distribution inter- intra-chain bonds aggregate some cases, shapes aggregate. also explore substitution/silencing randomly selected or specific sites structure. unmodified solution, inter-chain cause into sheets. Random silencing donor only increases but retains same structure as chains. Specific hydrogen-bonding site C6 carbon leads aggregating planar sheets then fold over form hollow cylinders intermediate – 4.7 5.3 kcal mol−1. These cylindrical aggregates assemble end-to-end larger higher strengths.