期刊
PLOS COMPUTATIONAL BIOLOGY
卷 5, 期 3, 页码 -出版社
PUBLIC LIBRARY SCIENCE
DOI: 10.1371/journal.pcbi.1000309
关键词
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资金
- Italian Institute of Technology
- Italian Ministry for University and Research (MIUR) [2005027330_002]
- EPSRC Life Sciences Interface Programme [EP/E014585/1]
- EPSRC [EP/E014585/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E014585/1] Funding Source: researchfish
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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