Polymers Bio-Conjugates: an in silico Perspective
Biology has perfected the molecular connection between form and function that synthetic chemists can only dream of. Remarkable advances have used biomimetics to create novel multifunctional materials, but there remains a chasm of science that prevents the seamless fusion of the biotic and abiotic worlds. Bioconjugates (i.e., biologically-inspired molecular hybrids consisting of synthetic and biomacromolecular components such as proteins) offer the promise of deploying the exquisite selectivity and functionality of biology across a broad range of fields. Ultimately, computational science offers considerable potential to move beyond the current state-of-the-art in rational design strategies. Molecular dynamics simulations have traditionally been used to study the dynamics of native protein structure at both the all-atom and coarse-grain level of detail and can be designed to mimic experimental conditions. Our challenge is to predict in silico the dependence of bioconjugates solubility and dynamics on polymer length, chemistry, and density. In this talk I will highlight the fundamental tools to simulate how polymers impact protein dynamics. Examples will be shown of how this approach enabled the sampling and understanding of many tunable characteristics of the conjugated polymers (e.g., polymer length, chemistry, attachment site, and grafting density).