Structural biology is a branch of molecular biology, biochemistry, and biophysics concerned with the molecular structure of biological macromolecules, especially amino and nucleic acids, how they acquire the structures they have, and how alterations in their structures affect their function. Our R&D interests in structural biology focus on its application to predictive toxicology, i.e., building structural models for membranes, receptors and other bioactive macromolecules or constructs, studying the interaction of small environmental contaminants (ligands) with them, and predicting the consequences caused by such interaction. We currently have two computational chemists engaged in this research area. Two ongoing projects are (1) the development of ResistanceAlert, an in silico structural biology-based and genetics-enabled tool for predicting herbicide resistance-conferring mutations in invasive aquatic plants and (2) the mode of action-guided, molecular modeling-based toxicity prediction toolkit.