Mechanism of action of cyclophilin a explored by metadynamics simulations.

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...

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Autores principales:	Vanessa Leone, Gianluca Lattanzi, Carla Molteni, Paolo Carloni
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2009
Materias:	Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/43140c9b582c48639039a75d52ebd180
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spelling	oai:doaj.org-article:43140c9b582c48639039a75d52ebd1802021-11-25T05:41:49ZMechanism of action of cyclophilin a explored by metadynamics simulations.1553-734X1553-735810.1371/journal.pcbi.1000309https://doaj.org/article/43140c9b582c48639039a75d52ebd1802009-03-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/19282959/pdf/?tool=EBIhttps://doaj.org/toc/1553-734Xhttps://doaj.org/toc/1553-7358Trans/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.Vanessa LeoneGianluca LattanziCarla MolteniPaolo CarloniPublic Library of Science (PLoS)articleBiology (General)QH301-705.5ENPLoS Computational Biology, Vol 5, Iss 3, p e1000309 (2009)
institution	DOAJ
collection	DOAJ
language	EN
topic	Biology (General) QH301-705.5
spellingShingle	Biology (General) QH301-705.5 Vanessa Leone Gianluca Lattanzi Carla Molteni Paolo Carloni Mechanism of action of cyclophilin a explored by metadynamics simulations.
description	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.
format	article
author	Vanessa Leone Gianluca Lattanzi Carla Molteni Paolo Carloni
author_facet	Vanessa Leone Gianluca Lattanzi Carla Molteni Paolo Carloni
author_sort	Vanessa Leone
title	Mechanism of action of cyclophilin a explored by metadynamics simulations.
title_short	Mechanism of action of cyclophilin a explored by metadynamics simulations.
title_full	Mechanism of action of cyclophilin a explored by metadynamics simulations.
title_fullStr	Mechanism of action of cyclophilin a explored by metadynamics simulations.
title_full_unstemmed	Mechanism of action of cyclophilin a explored by metadynamics simulations.
title_sort	mechanism of action of cyclophilin a explored by metadynamics simulations.
publisher	Public Library of Science (PLoS)
publishDate	2009
url	https://doaj.org/article/43140c9b582c48639039a75d52ebd180
work_keys_str_mv	AT vanessaleone mechanismofactionofcyclophilinaexploredbymetadynamicssimulations AT gianlucalattanzi mechanismofactionofcyclophilinaexploredbymetadynamicssimulations AT carlamolteni mechanismofactionofcyclophilinaexploredbymetadynamicssimulations AT paolocarloni mechanismofactionofcyclophilinaexploredbymetadynamicssimulations
_version_	1718414513125982208

Mechanism of action of cyclophilin a explored by metadynamics simulations.

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