ArticlePLoS computational biology2009
Mechanism of action of cyclophilin a explored by metadynamics simulations.
Article in PLoS computational biology, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 47 citations in OpenAlex.
- Human Cyclophilins-An Emerging Class of Drug Targets.Medicinal research reviews · 2026Review
- Photopharmacology of Ion Channels through the Light of the Computational Microscope.International journal of molecular sciences · 2021Review
- Structure and Dynamics in the ATG8 Family From Experimental to Computational Techniques.Frontiers in cell and developmental biology · 2020Review
- Mutagenesis computer experiments in pentameric ligand-gated ion channels: the role of simulation tools with different resolution.Interface focus · 2019Review
- Binding Modes of Teixobactin to Lipid II: Molecular Dynamics Study.Scientific reports · 2017Article
- Josephin Domain Structural Conformations Explored by Metadynamics in Essential Coordinates.PLoS computational biology · 2016Article
- Cyclophilin A catalyzes proline isomerization by an electrostatic handle mechanism.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Molecular dynamics of the proline switch and its role in Crk signaling.The journal of physical chemistry. B · 2014Article
- Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of models.Journal of computer-aided molecular design · 2014Article
- Following easy slope paths on a free energy landscape: the case study of the Trp-cage folding mechanism.Biophysical journal · 2013Article
- Cyclophilin A is required for efficient human cytomegalovirus DNA replication and reactivation.The Journal of general virology · 2012Article
- Molecular motions in drug design: the coming age of the metadynamics method.Journal of computer-aided molecular design · 2011Article
- Structural and biochemical characterization of the human cyclophilin family of peptidyl-prolyl isomerases.PLoS biology · 2010Article
- Trans-cis switching mechanisms in proline analogues and their relevance for the gating of the 5-HT3 receptor.The journal of physical chemistry. B · 2009Article
- A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations.PLoS computational biology · 2009Article
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.