Computational Prediction of Molecular Shape through the Assembly of Sequence-Controlled Polymers

Nature employs molecular sequence to control macromolecular shape in order to realize exquisite control over biological nanostructures such as protein assemblies, membranes and DNA complexes. Over the last decade, significant strides have been made in synthesizing artificial sequence-controlled polymers, potentially paving the way for synthetic materials mimicking biological nanostructures. Further advances are hindered by the fact that the relationship between sequence and molecular shape remains poorly understood. Here we employ molecular dynamics simulations to probe the relationship between sequence and molecular shape in model synthetic polymers. Results point to a conformation diagram that provides fundamental physical insights towards design of molecular building blocks for hierarchical assembly.