Simulations Suggest Possible Novel Membrane Pore Structure

J 2014

Simulations Suggest Possible Novel Membrane Pore Structure

VÁCHA, Robert a D. FRENKEL

Základní údaje

Originální název

Simulations Suggest Possible Novel Membrane Pore Structure

Autoři

VÁCHA, Robert (203 Česká republika, garant, domácí) a D. FRENKEL (826 Velká Británie a Severní Irsko)

Vydání

Langmuir, Washington D.C. Amer Chemical Soc, 2014, 0743-7463

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.457

Kód RIV

RIV/00216224:14740/14:00075124

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1021/la402727a

UT WoS

000331344000015

Klíčová slova anglicky

MOLECULAR-DYNAMICS SIMULATIONS; ANTIMICROBIAL PEPTIDES; STATE NMR; BILAYER-MEMBRANES; LIPID-BILAYERS; AMYLOID PORES; ION CHANNELS; FORCE-FIELD; MODEL; DISEASE

Štítky

kontrola MP, podil, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 10. 2014 11:07, Martina Prášilová

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

286154, interní kód MU

Název: SYLICA - Synergies of Life and Material Sciences to Create a New Future (Akronym: SYLICA)

Investor: Evropská unie, SYLICA - Synergies of Life and Material Sciences to Create a New Future, Kapacity

Citovat

VÁCHA, Robert a D. FRENKEL. Simulations Suggest Possible Novel Membrane Pore Structure. Langmuir. Washington D.C.: Amer Chemical Soc, 2014, roč. 30, č. 5, s. 1304-1310. ISSN 0743-7463. Dostupné z: https://dx.doi.org/10.1021/la402727a.

@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 a D. FRENKEL. Simulations Suggest Possible Novel Membrane Pore Structure. \textit{Langmuir}. Washington D.C.: Amer Chemical Soc, 2014, roč.~30, č.~5, s.~1304-1310. ISSN~0743-7463. Dostupné z: https://dx.doi.org/10.1021/la402727a.

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