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Free Energy Analyses of Cell-Penetrating Peptides Using the Weighted Ensemble Method

Title
Free Energy Analyses of Cell-Penetrating Peptides Using the Weighted Ensemble Method
Authors
Choe, Seungho
DGIST Authors
Choe, Seungho
Issue Date
2021-12
Citation
Membranes, 11(12)
Type
Article
Author Keywords
cell-penetrating peptidesfree energyweighted ensemble methodelectrostatics
Keywords
ARGININE-RICH PEPTIDESMOLECULAR-DYNAMICS SIMULATIONSPLASMA-MEMBRANESOFTWARE NEWSTAT PEPTIDETRANSLOCATIONINTERNALIZATIONMECHANISMINTERFACE
ISSN
2077-0375
Abstract
Cell-penetrating peptides (CPPs) have been widely used for drug-delivery agents; however, it has not been fully understood how they translocate across cell membranes. The Weighted Ensemble (WE) method, one of the most powerful and flexible path sampling techniques, can be helpful to reveal translocation paths and free energy barriers along those paths. Within the WE approach we show how Arg9 (nona-arginine) and Tat interact with a DOPC/DOPG(4:1) model membrane, and we present free energy (or potential mean of forces, PMFs) profiles of penetration, although a translocation across the membrane has not been observed in the current simulations. Two different compositions of lipid molecules were also tried and compared. Our approach can be applied to any CPPs interacting with various model membranes, and it will provide useful information regarding the transport mechanisms of CPPs © 2021 by the author. Licensee MDPI, Basel, Switzerland.
URI
http://hdl.handle.net/20.500.11750/16056
DOI
10.3390/membranes11120974
Publisher
Molecular Diversity Preservation International
Related Researcher
  • Author Choe, Seungho Biophysics and Soft Matter (BioSM) Lab
  • Research Interests Theoretical Nuclear & Hadron Physics; Theoretical &Computational Biophysics
Files:
There are no files associated with this item.
Collection:
Department of Energy Science and EngineeringBiophysics and Soft Matter (BioSM) Lab1. Journal Articles


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