Pirouetting Protein

Abstract

Lipid-dependent membrane binding of a PH domain, an archetypal membrane binding domain, is captured using advanced molecular dynamics simulations. A PIP3 lipid needed for binding of the PH domain is shown in vdW representation (carbon atoms shown in yellow), while the surrounding heterogenous plasma membrane is represented in green and grey lines respectively. The bound state of the protein with key residues coordinating the headgroup of PIP3 are shown on the left, while a number of solution states of the protein are shown in a lower resolution- middle and right. The binding free energy profile calculated for the process is drawn clearly, showing the position of the bound state as a minimum energy state, which is relatively stable compared to the solution phase.