Molecular dynamics simulations of isoleucine-release pathway in GAF domain of N-CodY from Bacillus Subtilis

Isoleucine-release pathway from GAF domain in N-CodY is studied by using conventional MD, ED analysis and FPMD simulations. The detail releasing pathway is observed, and the conformational changes during isoleucine release are consistent with the experimental results. These results give useful information for isoleucine entering mechanism to the cavity.