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Volumn 30, Issue 35, 2014, Pages 10661-10667

Oleic acid phase behavior from molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

AGGREGATES; FREE ENERGY; INDUSTRIAL RESEARCH; MICELLES; MOLECULAR DYNAMICS; MOLECULES; MONOMERS; PHASE BEHAVIOR; PROTONATION;

EID: 84929186999     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la501962n     Document Type: Article
Times cited : (63)

References (46)
  • 1
    • 80055019374 scopus 로고    scopus 로고
    • Fatty acids and inflammation: The cutting edge between food and pharma
    • Calder, P. C. Fatty Acids and Inflammation: The Cutting Edge between Food and Pharma. Eur. J. Pharmacol. 2011, 668, S50-S58.
    • (2011) Eur. J. Pharmacol. , vol.668 , pp. S50-S58
    • Calder, P.C.1
  • 2
    • 76849111851 scopus 로고    scopus 로고
    • Antibacterial free fatty acids: Activities, mechanisms of action and biotechnological potential
    • Desbois, A. P.; Smith, V. J. Antibacterial Free Fatty Acids: Activities, Mechanisms of Action and Biotechnological Potential. Appl. Microbiol. Biotechnol. 2010, 85, 1629-1642.
    • (2010) Appl. Microbiol. Biotechnol. , vol.85 , pp. 1629-1642
    • Desbois, A.P.1    Smith, V.J.2
  • 3
    • 84863971660 scopus 로고    scopus 로고
    • Potential applications of antimicrobial fatty acids in medicine, agriculture and other industries
    • P Desbois, A. Potential Applications of Antimicrobial Fatty Acids in Medicine, Agriculture and Other Industries. Recent Pat. Antiinfect. Drug Discovery 2012, 7, 111-122.
    • (2012) Recent Pat. Antiinfect. Drug Discovery , vol.7 , pp. 111-122
    • Desbois, A.P.1
  • 4
    • 33746190686 scopus 로고    scopus 로고
    • Fatty acid-induced toxicity and neutral lipid accumulation in insulin-producing RINm5F cells
    • Azevedo-Martins, A. K.; Monteiro, A. P.; Lima, C. L.; Lenzen, S.; Curi, R. Fatty Acid-Induced Toxicity and Neutral Lipid Accumulation in Insulin-Producing RINm5F Cells. Toxicol. In Vitro 2006, 20, 1106-1113.
    • (2006) Toxicol. in Vitro , vol.20 , pp. 1106-1113
    • Azevedo-Martins, A.K.1    Monteiro, A.P.2    Lima, C.L.3    Lenzen, S.4    Curi, R.5
  • 7
    • 1642362625 scopus 로고    scopus 로고
    • Drug delivery systems: Entering the mainstream
    • Allen, T. M.; Cullis, P. R. Drug Delivery Systems: Entering the Mainstream. Science 2004, 303, 1818-1822.
    • (2004) Science , vol.303 , pp. 1818-1822
    • Allen, T.M.1    Cullis, P.R.2
  • 8
    • 0037453682 scopus 로고    scopus 로고
    • a of fatty acid soap solutions
    • a of Fatty Acid Soap Solutions. Langmuir 2003, 19, 2034-2038.
    • (2003) Langmuir , vol.19 , pp. 2034-2038
    • Kanicky, J.R.1    Shah, D.O.2
  • 9
    • 0024294298 scopus 로고
    • Ionization and phase behavior of fatty acids in water: Application of the gibbs phase rule
    • Cistola, D. P.; Hamilton, J. A.; Jackson, D.; Small, D. M. Ionization and Phase Behavior of Fatty Acids in Water: Application of the Gibbs Phase Rule. Biochemistry 1988, 27, 1881-1888.
    • (1988) Biochemistry , vol.27 , pp. 1881-1888
    • Cistola, D.P.1    Hamilton, J.A.2    Jackson, D.3    Small, D.M.4
  • 10
    • 0021198314 scopus 로고
    • The ionization behavior of fatty acids and bile acids in micelles and membranes
    • Small, D. M.; Cabral, D. J.; Cistola, D. P.; Parks, J. S.; Hamilton, J. A. The Ionization Behavior of Fatty Acids and Bile Acids in Micelles and Membranes. Hepatology 1984, 4, 77S-79S.
    • (1984) Hepatology , vol.4 , pp. 77-79
    • Small, D.M.1    Cabral, D.J.2    Cistola, D.P.3    Parks, J.S.4    Hamilton, J.A.5
  • 12
    • 84898478459 scopus 로고    scopus 로고
    • Molecular dynamics simulations of sodium dodecyl sulfate micelles in water-The effect of the force field
    • Tang, X.; Koenig, P. H.; Larson, R. G. Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water-the Effect of the Force Field. J. Phys. Chem. B 2014, 118, 3864-3880.
    • (2014) J. Phys. Chem. B , vol.118 , pp. 3864-3880
    • Tang, X.1    Koenig, P.H.2    Larson, R.G.3
  • 13
    • 35548982245 scopus 로고    scopus 로고
    • Structural properties of ionic detergent aggregates: A large-scale molecular dynamics study of sodium dodecyl sulfate
    • Sammalkorpi, M.; Karttunen, M.; Haataja, M. Structural Properties of Ionic Detergent Aggregates: A Large-Scale Molecular Dynamics Study of Sodium Dodecyl Sulfate. J. Phys. Chem. B 2007, 111, 11722-11733.
    • (2007) J. Phys. Chem. B , vol.111 , pp. 11722-11733
    • Sammalkorpi, M.1    Karttunen, M.2    Haataja, M.3
  • 15
    • 84857761247 scopus 로고    scopus 로고
    • Atomistic simulations of micellization of sodium hexyl, heptyl, octyl, and nonyl sulfates
    • Sanders, S. A.; Sammalkorpi, M.; Panagiotopoulos, A. Z. Atomistic Simulations of Micellization of Sodium Hexyl, Heptyl, Octyl, and Nonyl Sulfates. J. Phys. Chem. B 2012, 116, 2430-2437.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 2430-2437
    • Sanders, S.A.1    Sammalkorpi, M.2    Panagiotopoulos, A.Z.3
  • 16
    • 0033718963 scopus 로고    scopus 로고
    • Molecular dynamics simulations of octyl glucoside micelles: Structural properties
    • Bogusz, S.; Venable, R. M.; Pastor, R. W. Molecular Dynamics Simulations of Octyl Glucoside Micelles: Structural Properties. J. Phys. Chem. B 2000, 104, 5462-5470.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 5462-5470
    • Bogusz, S.1    Venable, R.M.2    Pastor, R.W.3
  • 17
    • 84856368768 scopus 로고    scopus 로고
    • Surfactant concentration effects on micellar properties
    • Jusufi, A.; LeBard, D. N.; Levine, B. G.; Klein, M. L. Surfactant Concentration Effects on Micellar Properties. J. Phys. Chem. B 2012, 116, 987-991.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 987-991
    • Jusufi, A.1    LeBard, D.N.2    Levine, B.G.3    Klein, M.L.4
  • 18
    • 0034229640 scopus 로고    scopus 로고
    • Molecular dynamics simulations of dodecylphosphocholine micelles at three different aggregate sizes: Micellar structure and chain relaxation
    • Tieleman, D. P.; van der Spoel, D.; Berendsen, H. J. C. Molecular Dynamics Simulations of Dodecylphosphocholine Micelles at Three Different Aggregate Sizes: Micellar Structure and Chain Relaxation. J. Phys. Chem. B 2000, 104, 6380-6388.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 6380-6388
    • Tieleman, D.P.1    Van Der-Spoel, D.2    Berendsen, H.J.C.3
  • 19
    • 36248954981 scopus 로고    scopus 로고
    • Interaction of oleic acid with dipalmitoyl phosphatidylcholine (DPPC) bilayers simulated by molecular dynamics
    • Notman, R.; Noro, M. G.; Anwar, J. Interaction of Oleic Acid with Dipalmitoyl phosphatidylcholine (DPPC) Bilayers Simulated by Molecular Dynamics. J. Phys. Chem. B 2007, 111, 12748-12755.
    • (2007) J. Phys. Chem. B , vol.111 , pp. 12748-12755
    • Notman, R.1    Noro, M.G.2    Anwar, J.3
  • 20
    • 80053893899 scopus 로고    scopus 로고
    • Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers
    • Cerezo, J.; Zúñiga, J.; Bastida, A.; Requena, A.; Cerón-Carrasco, J. P. Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers. J. Phys. Chem. B 2011, 115, 11727-11738.
    • (2011) J. Phys. Chem. B , vol.115 , pp. 11727-11738
    • Cerezo, J.1    Zúñiga, J.2    Bastida, A.3    Requena, A.4    Cerón-Carrasco, J.P.5
  • 21
    • 80052714072 scopus 로고    scopus 로고
    • Using molecular dynamics to study liquid phase behavior: Simulations of the ternary sodium laurate/Sodium Oleate/Water system
    • King, D. T.; Warren, D. B.; Pouton, C. W.; Chalmers, D. K. Using Molecular Dynamics to Study Liquid Phase Behavior: Simulations of the Ternary Sodium Laurate/Sodium Oleate/Water System. Langmuir 2011, 27, 11381-11393.
    • (2011) Langmuir , vol.27 , pp. 11381-11393
    • King, D.T.1    Warren, D.B.2    Pouton, C.W.3    Chalmers, D.K.4
  • 22
    • 84869185584 scopus 로고    scopus 로고
    • Molecular mechanism of flip-flop in triple-layer oleic-acid membrane: Correlation between oleic acid and water
    • Ngo, V. A.; Kalia, R. K.; Nakano, A.; Vashishta, P. Molecular Mechanism of Flip-Flop in Triple-Layer Oleic-Acid Membrane: Correlation between Oleic Acid and Water. J. Phys. Chem. B 2012, 116, 13416-13423.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 13416-13423
    • Ngo, V.A.1    Kalia, R.K.2    Nakano, A.3    Vashishta, P.4
  • 23
    • 84870234273 scopus 로고    scopus 로고
    • Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids
    • Morrow, B. H.; Koenig, P. H.; Shen, J. K. Atomistic Simulations of pH-Dependent Self-Assembly of Micelle and Bilayer from Fatty Acids. J. Chem. Phys. 2012, 137, 194902.
    • (2012) J. Chem. Phys. , vol.137 , pp. 194902
    • Morrow, B.H.1    Koenig, P.H.2    Shen, J.K.3
  • 24
    • 84888994413 scopus 로고    scopus 로고
    • Self-assembly and bilayer-micelle transition of fatty acids studied by replica-exchange constant pH molecular dynamics
    • Morrow, B. H.; Koenig, P. H.; Shen, J. K. Self-Assembly and Bilayer-Micelle Transition of Fatty Acids Studied by Replica-Exchange Constant pH Molecular Dynamics. Langmuir 2013, 29, 14823-14830.
    • (2013) Langmuir , vol.29 , pp. 14823-14830
    • Morrow, B.H.1    Koenig, P.H.2    Shen, J.K.3
  • 25
    • 84884197976 scopus 로고    scopus 로고
    • Constant pH simulations with the coarse-grained MARTINI model - application to oleic acid aggregates
    • Bennett, W. F. D.; Chen, A. W.; Donnini, S.; Groenhof, G.; Tieleman, D. P. Constant pH Simulations with the Coarse-Grained MARTINI Model - Application to Oleic Acid Aggregates. Can. J. Chem. 2013, 91, 839-846.
    • (2013) Can. J. Chem. , vol.91 , pp. 839-846
    • Bennett, W.F.D.1    Chen, A.W.2    Donnini, S.3    Groenhof, G.4    Tieleman, D.P.5
  • 28
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
    • Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. J. Chem. Theory Comput. 2008, 4, 435-447.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der-Spoel, D.3    Lindahl, E.4
  • 32
    • 79958185452 scopus 로고    scopus 로고
    • MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
    • Michaud Agrawal, N.; Denning, E. J.; Woolf, T. B.; Beckstein, O. MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. J. Comput. Chem. 2011, 32, 2319-2327.
    • (2011) J. Comput. Chem. , vol.32 , pp. 2319-2327
    • Michaud Agrawal, N.1    Denning, E.J.2    Woolf, T.B.3    Beckstein, O.4
  • 34
    • 78651282170 scopus 로고    scopus 로고
    • G-wham-A free weighted histogram analysis implementation including robust error and autocorrelation estimates
    • Hub, J. S.; de Groot, B. L.; van der Spoel, D. G-wham-A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates. J. Chem. Theory Comput. 2010, 6, 3713-3720.
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 3713-3720
    • Hub, J.S.1    De Groot, B.L.2    Van Der-Spoel, D.3
  • 35
    • 0037132616 scopus 로고    scopus 로고
    • Structures of neat and hydrated 1-octanol from computer simulations
    • MacCallum, J. L.; Tieleman, D. P. Structures of Neat and Hydrated 1-Octanol from Computer Simulations. J. Am. Chem. Soc. 2002, 124, 15085-15093.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 15085-15093
    • MacCallum, J.L.1    Tieleman, D.P.2
  • 36
    • 2542533863 scopus 로고    scopus 로고
    • Membrane growth can generate a transmembrane pH gradient in fatty acid vesicles
    • Chen, I. A.; Szostak, J. W. Membrane Growth Can Generate a Transmembrane pH Gradient in Fatty Acid Vesicles. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 7965-7970.
    • (2004) Proc. Natl. Acad. Sci. U. S. A. , vol.101 , pp. 7965-7970
    • Chen, I.A.1    Szostak, J.W.2
  • 38
    • 43649094583 scopus 로고    scopus 로고
    • Distribution of amino acids in a lipid bilayer from computer simulations
    • MacCallum, J. L.; Bennett, W. F. D.; Tieleman, D. P. Distribution of Amino Acids in a Lipid Bilayer from Computer Simulations. Biophys. J. 2008, 94, 3393-3404.
    • (2008) Biophys. J. , vol.94 , pp. 3393-3404
    • MacCallum, J.L.1    Bennett, W.F.D.2    Tieleman, D.P.3
  • 39
    • 84882398607 scopus 로고    scopus 로고
    • Perspective on the martini model
    • Marrink, S. J.; Tieleman, D. P. Perspective on the Martini Model. Chem. Soc. Rev. 2013, 42, 6801-6822.
    • (2013) Chem. Soc. Rev. , vol.42 , pp. 6801-6822
    • Marrink, S.J.1    Tieleman, D.P.2
  • 40
    • 80052804796 scopus 로고    scopus 로고
    • Water defect and pore formation in atomistic and coarse-grained lipid membranes: Pushing the limits of coarse graining
    • Bennett, W. F. D.; Tieleman, D. P. Water Defect and Pore Formation in Atomistic and Coarse-Grained Lipid Membranes: Pushing the Limits of Coarse Graining. J. Chem. Theory Comput. 2011, 7, 2981-2988.
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2981-2988
    • Bennett, W.F.D.1    Tieleman, D.P.2
  • 41
    • 0025743796 scopus 로고
    • Elevated expression of phosphatidylserine in the outer membrane leaflet of human tumor cells and recognition by activated human blood monocytes
    • Utsugi, T.; Schroit, A. J.; Connor, J.; Bucana, C. D.; Fidler, I. J. Elevated Expression of Phosphatidylserine in the Outer Membrane Leaflet of Human Tumor Cells and Recognition by Activated Human Blood Monocytes. Cancer Res. 1991, 51, 3062-3066.
    • (1991) Cancer Res. , vol.51 , pp. 3062-3066
    • Utsugi, T.1    Schroit, A.J.2    Connor, J.3    Bucana, C.D.4    Fidler, I.J.5
  • 42
  • 44
    • 79955109405 scopus 로고    scopus 로고
    • Physical effects underlying the transition from primitive to modern cell membranes
    • Budin, I.; Szostak, J. W. Physical Effects Underlying the Transition from Primitive to Modern Cell Membranes. Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 5249-5254.
    • (2011) Proc. Natl. Acad. Sci. U. S. A. , vol.108 , pp. 5249-5254
    • Budin, I.1    Szostak, J.W.2
  • 45
    • 61449111753 scopus 로고    scopus 로고
    • Intestinal absorption of long-chain fatty acids: Evidence and uncertainties
    • Niot, I.; Poirier, H.; Tran, T. T. T.; Besnard, P. Intestinal Absorption of Long-Chain Fatty Acids: Evidence and Uncertainties. Prog. Lipid Res. 2009, 48, 101-115.
    • (2009) Prog. Lipid Res. , vol.48 , pp. 101-115
    • Niot, I.1    Poirier, H.2    Tran, T.T.T.3    Besnard, P.4
  • 46
    • 0029090984 scopus 로고
    • Fatty acid flip-flop in phospholipid bilayers is extremely fast
    • Kamp, F.; Zakim, D.; Zhang, F.; Noy, N.; Hamilton, J. A. Fatty Acid Flip-Flop in Phospholipid Bilayers Is Extremely Fast. Biochemistry 1995, 34, 11928-11937.
    • (1995) Biochemistry , vol.34 , pp. 11928-11937
    • Kamp, F.1    Zakim, D.2    Zhang, F.3    Noy, N.4    Hamilton, J.A.5


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