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Robosample: A software using constrained molecular dynamics coupled with Gibbs sampling to investigate macromolecules by Laurentiu Spiridon; Teodor A. Sulea; Victor G. Ungureanu; Eliza C. Martin; David D.L. Minh is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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We aim at elucidating the molecular mechanism of passive membrane crossing of cell penetrating peptides, such as oligoarginines, using a combination of fluorescence and cryoelectron microscopies and molecular dynamics simulations. Recently, we have shown using atomistic simulations that calcium dicationscan induce membrane fusion in vesicles rich in phosphatidylethanolamine. Moreover, we have shown [1] that arginine-rich peptides are similarly fusogenic and have suggested that from mechanistic point of view the passive membrane penetration of arginine-rich peptides may be analogous to calcium-induced membrane fusion. Here, we employ fluorescence and cryoelectron microscopies on vesicles and cells to elucidate the molecular details of passive cell entrance of arginine-rich peptides. The experimental results point to a hitherto unexplored mechanism involving induction of membrane multilamellarity, potentially followed by a process analogous to calciuminduced membrane fusion. [1]

Who reads Robosample: A software using constrained molecular dynamics coupled with Gibbs sampling to investigate macromolecules?

Author

Laurentiu Spiridon; Teodor A. Sulea; Victor G. Ungureanu; Eliza C. Martin; David D.L. Minh

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)