Capturing and releasing a nano cargo by Prefoldin nano actuator

In this paper, we examine the molecular dynamics simulation of interaction of new Prefoldin nano actuator with positive nano cargo. Prefoldin is a molecular chaperone with a jellyfish-like structure containing six long coiled-coil tentacles and a large central cavity. We take the mutation and pH of the medium into account, and analyze the conformational changes of the Prefoldin nano actuator to capture and release a positive nano cargo, in details. Analyses of mutant Prefoldin nano actuator with amino acid replacement show that this new Prefoldin nano actuator can capture a positive nano cargo at neutral pH and release it at acidic pH. In the MD simulations, the tentacles of mutant PNA maintain its α-helical structure and move closer or move away from positive nano cargo.