Clorice Reinhardt

Research and/or Creative Works

The Reinhardt lab uses computational methods to examine how some of nature’s best chemists, metalloenzymes, make challenging reactions feasible. We are most interested in diiron metalloproteins and proteins that bind rare earth metals. We use classical molecular dynamics simulations, electronic structure calculations, and bioinformatics to probe reactivity and conformational motions across different time and length scales. We are working on understanding how a bacterial metalloenzyme, alkane monooxygenase, oxidizes alkanes and how it selects for alkanes of different sizes. We are also working on understanding how bacterial proteins bind rare earth metals, and how we can harness this to design new proteins for more environmentally friendly separations and biomedical imaging applications. We are interested in improving computational methodology and workflows to model metal sites in proteins. All our work is performed on local computers and UVM’s supercomputers and in close collaboration with experimental groups across the country and abroad to test our predictions and refine our models.