Shradheya R. R. Gupta

Structure-based discovery of novel ROCK2 inhibitors using integrated virtual screening, molecular dynamics, metadynamics and absolute binding free energy calculations

A structure-based computational strategy to identify and characterize novel ROCK2 inhibitors is presented, applicable to the discovery of both small-molecule and peptidomimetic inhibitors, supporting broader efforts in structure-guided drug design targeting kinases involved in cancer and other diseases.