Stability of Bicelles: A Simulation Study

J 2014

Stability of Bicelles: A Simulation Study

VÁCHA, Robert a D. FRENKEL

Základní údaje

Originální název

Stability of Bicelles: A Simulation Study

Autoři

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

Vydání

Langmuir, WASHINGTON, AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 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/00216224:14740/14:00077734

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1021/la4048159

UT WoS

000334991400005

Klíčová slova anglicky

SOLID-STATE NMR; MODEL MEMBRANE SYSTEM; CAPILLARY-ELECTROPHORESIS; ATOMISTIC SIMULATIONS; PHOSPHOLIPID-BILAYERS; UNILAMELLAR VESICLES; PHOSPHORUS NMR; LIPID MIXTURES; TEMPERATURE; PROTEIN

Štítky

kontrola MP, podil, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 11. 3. 2015 09:24, Martina Prášilová

Anotace

V originále

Aqueous mixtures of long-tailed lipids (e.g., dimyristoyl-phosphatidylcholine - DMPC) and detergents can sometimes form membrane disks called bicelles. Bicelles have found applications as an embedding medium for membrane proteins in the context of NMR studies and protein crystallization. However, the parameters that determine the thermodynamic stability of bicelles are not well understood. Here we report a coarse-grained simulation study of the relationship between lipid-aggregate morphology and the composition and temperature of the surfactant mixture. In agreement with experiments, we find that bicellar mixtures are destabilized at higher temperatures and detergents are present at membrane edges as well as in flat membranes with a strong preference for the edges. In addition, our results suggest that the free-energy difference between bicelles and the perforated lamellar phase is typically very small for molecules without intrinsic curvature and charge. Cone shaped surfactant molecules tend to favor the formation of bicelles; however, none of the systems that we have studied provide unambiguous evidence for the existence of thermodynamically stable bicelles in mixtures of uncharged lipids with long and short tails. We speculate that small changes in the properties of the system (charge, dopants) may make bicelles thermodynamically stable.

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. Stability of Bicelles: A Simulation Study. Langmuir. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2014, roč. 30, č. 15, s. 4229-4235. ISSN 0743-7463. Dostupné z: https://dx.doi.org/10.1021/la4048159.

@article{1212657,
   author = {Vácha, Robert and Frenkel, D.},
   article_location = {WASHINGTON},
   article_number = {15},
   doi = {http://dx.doi.org/10.1021/la4048159},
   keywords = {SOLID-STATE NMR; MODEL MEMBRANE SYSTEM; CAPILLARY-ELECTROPHORESIS; ATOMISTIC SIMULATIONS; PHOSPHOLIPID-BILAYERS; UNILAMELLAR VESICLES; PHOSPHORUS NMR; LIPID MIXTURES; TEMPERATURE; PROTEIN},
   language = {eng},
   issn = {0743-7463},
   journal = {Langmuir},
   title = {Stability of Bicelles: A Simulation Study},
   url = {http://pubs.acs.org/doi/pdf/10.1021/la4048159},
   volume = {30},
   year = {2014}
}

TY  - JOUR
ID  - 1212657
AU  - Vácha, Robert - Frenkel, D.
PY  - 2014
TI  - Stability of Bicelles: A Simulation Study
JF  - Langmuir
VL  - 30
IS  - 15
SP  - 4229-4235
EP  - 4229-4235
PB  - AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN  - 07437463
KW  - SOLID-STATE NMR
KW  - MODEL MEMBRANE SYSTEM
KW  - CAPILLARY-ELECTROPHORESIS
KW  - ATOMISTIC SIMULATIONS
KW  - PHOSPHOLIPID-BILAYERS
KW  - UNILAMELLAR VESICLES
KW  - PHOSPHORUS NMR
KW  - LIPID MIXTURES
KW  - TEMPERATURE
KW  - PROTEIN
UR  - http://pubs.acs.org/doi/pdf/10.1021/la4048159
L2  - http://pubs.acs.org/doi/pdf/10.1021/la4048159
N2  - Aqueous mixtures of long-tailed lipids (e.g., dimyristoyl-phosphatidylcholine - DMPC) and detergents can sometimes form membrane disks called bicelles. Bicelles have found applications as an embedding medium for membrane proteins in the context of NMR studies and protein crystallization. However, the parameters that determine the thermodynamic stability of bicelles are not well understood. Here we report a coarse-grained simulation study of the relationship between lipid-aggregate morphology and the composition and temperature of the surfactant mixture. In agreement with experiments, we find that bicellar mixtures are destabilized at higher temperatures and detergents are present at membrane edges as well as in flat membranes with a strong preference for the edges. In addition, our results suggest that the free-energy difference between bicelles and the perforated lamellar phase is typically very small for molecules without intrinsic curvature and charge. Cone shaped surfactant molecules tend to favor the formation of bicelles; however, none of the systems that we have studied provide unambiguous evidence for the existence of thermodynamically stable bicelles in mixtures of uncharged lipids with long and short tails. We speculate that small changes in the properties of the system (charge, dopants) may make bicelles thermodynamically stable.
ER  -

VÁCHA, Robert a D. FRENKEL. Stability of Bicelles: A Simulation Study. \textit{Langmuir}. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2014, roč.~30, č.~15, s.~4229-4235. ISSN~0743-7463. Dostupné z: https://dx.doi.org/10.1021/la4048159.

Podrobný výpis o publikaci