Modeling multiple conformations is fundamental to understanding biomolecule functions, as dynamics determines their ability to carry out these functions. In this perspective, we focus on representing diverse conformational states of proteins, but similar challenges also apply to nucleic acids such as DNA and RNA . Conformational dynamics underlie enzyme function and are especially important for membrane protein activities as receptors and transporters of ions, metabolites, and drugs. Protein-protein interfaces may also exhibit multiple conformational states, as observed, for example, in dimers of the influenza A virus non-structural protein NS1 and between domains of MHC class I molecules .