%0 Journal Article %T Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations %A Vanessa Leone %A Gianluca Lattanzi %A Carla Molteni %A Paolo Carloni %J PLOS Computational Biology %D 2009 %I Public Library of Science (PLoS) %R 10.1371/journal.pcbi.1000309 %X Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In the HIV-1 capsid protein (CA), such a process takes place in the uncoating and recruitment of the virion and is catalyzed by cyclophilin A (CypA). Here, we use metadynamics simulations to investigate the isomerization of CA's model substrate HAGPIA in water and in its target protein CypA. Our results allow us to propose a novel mechanistic hypothesis, which is finally consistent with all of the available molecular biology data. %U http://www.ploscompbiol.org/article/info%3Adoi%2F10.1371%2Fjournal.pcbi.1000309