Gaussian Accelerated Molecular Dynamics Study of the Activation States of Phosphofructokinase

Although several crystal structures of T. brucei PFK in these various states have been elucidated, the conformational dynamics of the protein motions that transition one state to another are still unclear. In addition, it is unknown whether a similar allosteric pocket exists in M. tuberculosis PFK. This project aims to utilise molecular dynamics to study the protein motions involved in the T <-> R state transition, and to identify the corresponding allosteric pocket in M. tuberculosis PFK and explore its druggability.