Molecular Dynamic Studies of Transportan Interacting with a DPPC Lipid Bilayer
(2013) In The Journal of Physical Chemistry Part B 117(1). p.230-241- Abstract
- Translocation of peptides through cellular membranes is a fundamental problem in developing antimicrobial peptides and in drug delivery. There is a class of peptides, known as cell-penetrating peptides, that are able to penetrate membranes without disrupting them. They can carry pharmacological compounds, thus a promising strategy for drug delivery. The physical mechanisms that facilitate translocation are not known. We have used large-scale molecular dynamics simulations to study the penetration of transportan across a zwitterionic dipalmitoyl-phosphatidyl-choline (DPPC) bilayer. We obtained the free energy profile for one peptide inside the bilayer and discuss the response of the bilayer to the presence of transportan. We also discuss... (More)
- Translocation of peptides through cellular membranes is a fundamental problem in developing antimicrobial peptides and in drug delivery. There is a class of peptides, known as cell-penetrating peptides, that are able to penetrate membranes without disrupting them. They can carry pharmacological compounds, thus a promising strategy for drug delivery. The physical mechanisms that facilitate translocation are not known. We have used large-scale molecular dynamics simulations to study the penetration of transportan across a zwitterionic dipalmitoyl-phosphatidyl-choline (DPPC) bilayer. We obtained the free energy profile for one peptide inside the bilayer and discuss the response of the bilayer to the presence of transportan. We also discuss the importance of lysine residues and speculate on the possible penetration mechanism of the peptide and propose a graded-like penetration process. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3470931
- author
- Pourmousa, Mohsen ; Wong-ekkabut, Jirasak ; Patra, Michael LU and Karttunen, Mikko
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part B
- volume
- 117
- issue
- 1
- pages
- 230 - 241
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000313220600024
- scopus:84872340895
- pmid:23214935
- ISSN
- 1520-5207
- DOI
- 10.1021/jp310255r
- language
- English
- LU publication?
- yes
- id
- 51fbede4-1d12-4a86-a569-bfaacc3d4bc7 (old id 3470931)
- date added to LUP
- 2016-04-01 15:05:49
- date last changed
- 2022-01-28 04:32:02
@article{51fbede4-1d12-4a86-a569-bfaacc3d4bc7,
abstract = {{Translocation of peptides through cellular membranes is a fundamental problem in developing antimicrobial peptides and in drug delivery. There is a class of peptides, known as cell-penetrating peptides, that are able to penetrate membranes without disrupting them. They can carry pharmacological compounds, thus a promising strategy for drug delivery. The physical mechanisms that facilitate translocation are not known. We have used large-scale molecular dynamics simulations to study the penetration of transportan across a zwitterionic dipalmitoyl-phosphatidyl-choline (DPPC) bilayer. We obtained the free energy profile for one peptide inside the bilayer and discuss the response of the bilayer to the presence of transportan. We also discuss the importance of lysine residues and speculate on the possible penetration mechanism of the peptide and propose a graded-like penetration process.}},
author = {{Pourmousa, Mohsen and Wong-ekkabut, Jirasak and Patra, Michael and Karttunen, Mikko}},
issn = {{1520-5207}},
language = {{eng}},
number = {{1}},
pages = {{230--241}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{Molecular Dynamic Studies of Transportan Interacting with a DPPC Lipid Bilayer}},
url = {{http://dx.doi.org/10.1021/jp310255r}},
doi = {{10.1021/jp310255r}},
volume = {{117}},
year = {{2013}},
}