NMR characterization and molecular dynamics simulation of protein-drug interactions
Src kinases are important signaling proteins, the loss of control of whose activity is involved in a number of diseases. The protein adopts different conformations in its active and inactive states. The double-basin Go model, a coarse-grained protein model that realizes a two-well energy landscape is applied to characterize the transition process of the Src catalytic domain. Free energy landscapes are constructed based on enhanced sampling, which provide valuable information on the transition mechanism of the Src kinase.
