The 228th R-CCS Cafe - part 1

How do drugs work? Most drugs bind to the active site of the target protein. The three-dimensional structure of the target protein is not static, but dynamic and fluctuating. Therefore, when a drug binds to a protein, it may induce conformational changes of the protein. Compounds called agonists change the structure of the protein upon binding and transmit the information downstream. On the other hand, compounds called antagonists do not change the function of the protein when they bind to it. Agonists and antagonists sometimes have similar chemical structures, and the protein recognizes the subtle differences and changes its response. Will high performance computing be able to identify such differences? I would like to present a computational study that examined the differences in response to agonist and antagonist binding to the vitamin D receptor, which is involved in osteoporosis and other diseases.