The development and manufacturing of biologics is highly complex, difficult and costly, because biomolecular processes rely on a variety of dynamic interactions. Often, the specifics of these interactions are difficult to capture via physical experimentation alone. Investigating and testing hypotheses in silico, prior to costly and time-consuming experimentation, can help scientists to elucidate the energetics of processes, providing insight into their mechanism of action and properties. In silico techniques can help scientists to characterize and improve candidate performance for biologics lead identification and optimization. Simulation can accelerate the development of biologics and reduce the time and expense involved in bringing these therapeutics to patients.