Simulations and disease

In most cases of disease, the cause is a complex interplay of various sources, including both genetic and environmental. But in some cases, the cause can be traced to a single mutation in a single gene. In two recent studies, molecular dynamics simulations contributed to our understanding of the function of the specific protein responsible for a particular disease. In the first study, simulations elucidated aspects of the signaling pathway in CFTR, a chloride channel that, when mutated, leads to the disease cystic fibrosis (study). In the second study, simulators teamed up with medical doctors to understand how a mutation to an IL2 receptor protein (pictured) may have led to severe immunological problems in a patient (study and news article). These two examples hopefully point the way towards bringing MD simulations closer to the bedside.