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- W3134753050 endingPage "502" @default.
- W3134753050 startingPage "461" @default.
- W3134753050 abstract "Pore forming toxins (PFTs) are virulent proteins released by several species, including many strains of bacteria, to attack and kill host cells. In this article, we focus on the utility of molecular dynamics (MD) simulations and the molecular insights gleaned from these techniques on the pore forming pathways of PFTs. In addition to all-atom simulations which are widely used, coarse-grained MARTINI models and structure-based models have also been used to study PFTs. Here, the emphasis is on methods and techniques involved while setting up, monitoring, and evaluating properties from MD simulations of PFTs in a membrane environment. We draw from several case studies to illustrate how MD simulations have provided molecular insights into protein–protein and protein–lipid interactions, lipid dynamics, conformational transitions and structures of both the oligomeric intermediates and assembled pore structures." @default.
- W3134753050 created "2021-03-15" @default.
- W3134753050 creator A5011980056 @default.
- W3134753050 creator A5033901931 @default.
- W3134753050 creator A5038335398 @default.
- W3134753050 creator A5063962990 @default.
- W3134753050 date "2021-01-01" @default.
- W3134753050 modified "2023-10-18" @default.
- W3134753050 title "Using multiscale molecular dynamics simulations to obtain insights into pore forming toxin mechanisms" @default.
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