Stability of Bicelles: A Simulation Study

J 2014

Stability of Bicelles: A Simulation Study

VÁCHA, Robert and D. FRENKEL

Basic information

Original name

Stability of Bicelles: A Simulation Study

Authors

VÁCHA, Robert (203 Czech Republic, guarantor, belonging to the institution) and D. FRENKEL (826 United Kingdom of Great Britain and Northern Ireland)

Edition

Langmuir, WASHINGTON, AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2014, 0743-7463

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 4.457

RIV identification code

RIV/00216224:14740/14:00077734

Organization unit

Central European Institute of Technology

DOI

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

UT WoS

000334991400005

Keywords in English

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

Abstract

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.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

286154, interní kód MU

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

Investor: European Union, Capacities

Citovat

VÁCHA, Robert and D. FRENKEL. Stability of Bicelles: A Simulation Study. Langmuir. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2014, vol. 30, No 15, p. 4229-4235. ISSN 0743-7463. Available from: 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 and D. FRENKEL. Stability of Bicelles: A Simulation Study. \textit{Langmuir}. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2014, vol.~30, No~15, p.~4229-4235. ISSN~0743-7463. Available from: https://dx.doi.org/10.1021/la4048159.

Detailed Information on Publication Record