Modeling of supramolecular biopolymers: Leading the in silico revolution of tissue engineering and nanomedicine

The field of tissue engineering is poised to be positively influenced by the advent of supramolecular biopolymers, because of their promising tailorability coming from the bottom-up approach used for their development, absence of toxic byproducts from their gelation reaction and intrinsic better mimicry of extracellular matrix nanotopography and mechanical properties. However, a deep understanding of the phenomena ruling their properties at the meso- and macroscales is still missing. In silico approaches are increasingly helping to shine a light on questions still of out of reach for almost all empirical methods. In this review, we will present the most significant and updated efforts on molecular modeling of SBP properties, and their interactions with the living counterparts, at all scales. In detail, the currently available molecular mechanic approaches will be discussed, paying attention to the pros and cons related to their representability and transferability. We will also give detailed insights for choosing different biomolecular modeling strategies at various scales. This is a systematic overview of tools and approaches yielding to advances at atomistic, molecular, and supramolecular levels, with a holistic perspective demonstrating the urgent need for theories and models connecting biomaterial design and their biological effect in vivo.

Automated summary

The advent of supramolecular biopolymers has brought promising opportunities for tissue engineering, due to their tailorability, absence of toxic byproducts, and better mimicry of extracellular matrix nanotopography and mechanical properties. However, there is still a lack of understanding of their properties at meso- and macroscales. In this review, molecular modeling approaches are discussed, highlighting their advantages and limitations in representing and transferring the properties of supramolecular biopolymers.