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@article{1168435,
author = {Vácha, Robert and Frenkel, D.},
article_location = {Washington D.C.},
article_number = {5},
doi = {http://dx.doi.org/10.1021/la402727a},
keywords = {MOLECULAR-DYNAMICS SIMULATIONS; ANTIMICROBIAL PEPTIDES; STATE NMR; BILAYER-MEMBRANES; LIPID-BILAYERS; AMYLOID PORES; ION CHANNELS; FORCE-FIELD; MODEL; DISEASE},
language = {eng},
issn = {0743-7463},
journal = {Langmuir},
title = {Simulations Suggest Possible Novel Membrane Pore Structure},
url = {http://pubs.acs.org/doi/abs/10.1021/la402727a},
volume = {30},
year = {2014}
}
TY - JOUR
ID - 1168435
AU - Vácha, Robert - Frenkel, D.
PY - 2014
TI - Simulations Suggest Possible Novel Membrane Pore Structure
JF - Langmuir
VL - 30
IS - 5
SP - 1304-1310
EP - 1304-1310
PB - Amer Chemical Soc
SN - 07437463
KW - MOLECULAR-DYNAMICS SIMULATIONS
KW - ANTIMICROBIAL PEPTIDES
KW - STATE NMR
KW - BILAYER-MEMBRANES
KW - LIPID-BILAYERS
KW - AMYLOID PORES
KW - ION CHANNELS
KW - FORCE-FIELD
KW - MODEL
KW - DISEASE
UR - http://pubs.acs.org/doi/abs/10.1021/la402727a
L2 - http://pubs.acs.org/doi/abs/10.1021/la402727a
N2 - Amphiphilic proteins and peptides can induce the formation of stable and metastable pores in membranes. Using coarse-grained simulations, we have studied the factors that affect structure of peptide-stabilized pores. Our simulations are able to reproduce the formation of the well-known barrel-stave or toroidal pores, but in addition, we find evidence for a novel "double-belt" pore structure: in this structure the peptides that coat the membrane pore are oriented parallel to the membrane plane. To check the predictions of our coarse-grained model, we have performed more detailed simulations, using the MARTINI force field. These simulations show that the double-belt structure is stable up to at least the microsecond time scale.
ER -
VÁCHA, Robert and D. FRENKEL. Simulations Suggest Possible Novel Membrane Pore Structure. \textit{Langmuir}. Washington D.C.: Amer Chemical Soc, 2014, vol.~30, No~5, p.~1304-1310. ISSN~0743-7463. Available from: https://dx.doi.org/10.1021/la402727a.
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