메뉴 건너뛰기




Volumn 474, Issue , 2015, Pages 36-43

Molecular dynamics simulation study of sodium dodecyl sulfate micelle: Water penetration and sodium dodecyl sulfate dissociation

Author keywords

Micelle; Molecular dynamics simulation; Potential of mean force; Sodium dodecyl sulfate

Indexed keywords

HYDROPHOBICITY; MICELLES; MOLECULAR DYNAMICS; MOLECULES; SODIUM; SODIUM SULFATE; SULFUR COMPOUNDS; SURFACE ANALYSIS;

EID: 84925639112     PISSN: 09277757     EISSN: 18734359     Source Type: Journal    
DOI: 10.1016/j.colsurfa.2015.03.002     Document Type: Article
Times cited : (55)

References (83)
  • 1
    • 0004574017 scopus 로고
    • Microemulsions versus micelles
    • Prince L.M. Microemulsions versus micelles. J. Colloid Interf. Sci. 1975, 52:182-188.
    • (1975) J. Colloid Interf. Sci. , vol.52 , pp. 182-188
    • Prince, L.M.1
  • 2
    • 33750406161 scopus 로고
    • Theory of self-assembly of hydrocarbon amphiphiles into micelles and bilayers
    • Israelachvili J.N., Mitchell D.J., Ninham B.W. Theory of self-assembly of hydrocarbon amphiphiles into micelles and bilayers. J. Chem. Soc. Farad. Trans. 1976, 2(72):1525-1568.
    • (1976) J. Chem. Soc. Farad. Trans. , vol.2 , Issue.72 , pp. 1525-1568
    • Israelachvili, J.N.1    Mitchell, D.J.2    Ninham, B.W.3
  • 7
    • 0002596230 scopus 로고
    • Micelles and microemulsions
    • Langevin D. Micelles and microemulsions. Ann. Rev. Phys. Chem. 1992, 43:341-369.
    • (1992) Ann. Rev. Phys. Chem. , vol.43 , pp. 341-369
    • Langevin, D.1
  • 8
    • 0037148656 scopus 로고    scopus 로고
    • Poly(ethylene oxide)-block-poly(L-amino acid) micelles for drug delivery
    • Lavasanifar A., Samuel J., Kwon G.S. Poly(ethylene oxide)-block-poly(L-amino acid) micelles for drug delivery. Adv. Drug Deliver. Rev. 2002, 54:169-190.
    • (2002) Adv. Drug Deliver. Rev. , vol.54 , pp. 169-190
    • Lavasanifar, A.1    Samuel, J.2    Kwon, G.S.3
  • 9
    • 65249174160 scopus 로고    scopus 로고
    • Diffusion of an ionic drug in micellar aqueous solutions
    • Zhang H., Annunziata O. Diffusion of an ionic drug in micellar aqueous solutions. Langmuir 2009, 25:3425-3434.
    • (2009) Langmuir , vol.25 , pp. 3425-3434
    • Zhang, H.1    Annunziata, O.2
  • 12
  • 13
    • 80052602350 scopus 로고    scopus 로고
    • Shell cross-linked micelle-based nanoreactors for the substrate-selective hydrolytic kinetic resolution of epoxides
    • Liu Y., Wang Y., Wang Y., Lu J., Piñón V., Weck M. Shell cross-linked micelle-based nanoreactors for the substrate-selective hydrolytic kinetic resolution of epoxides. J. Am. Chem. Soc. 2011, 133:14260-14263.
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 14260-14263
    • Liu, Y.1    Wang, Y.2    Wang, Y.3    Lu, J.4    Piñón, V.5    Weck, M.6
  • 14
    • 84866893357 scopus 로고    scopus 로고
    • Molecular recognition driven catalysis using polymeric nanoreactors
    • Cotanda P., O'Reilly R.K. Molecular recognition driven catalysis using polymeric nanoreactors. Chem. Comm. 2012, 48:10280-10282.
    • (2012) Chem. Comm. , vol.48 , pp. 10280-10282
    • Cotanda, P.1    O'Reilly, R.K.2
  • 15
    • 84858204334 scopus 로고    scopus 로고
    • Functionalized organocatalytic nanoreactors: hydrophobic pockets for acylation reactions in water
    • Cotanda P., Lu A., Patterson J.P., Petzetakis N., O'Reilly R.K. Functionalized organocatalytic nanoreactors: hydrophobic pockets for acylation reactions in water. Macromolecules 2012, 45:2377-2384.
    • (2012) Macromolecules , vol.45 , pp. 2377-2384
    • Cotanda, P.1    Lu, A.2    Patterson, J.P.3    Petzetakis, N.4    O'Reilly, R.K.5
  • 16
    • 84880962754 scopus 로고    scopus 로고
    • Advances in nanoreactor technology using polymeric nanostructures
    • Lu A., O'Reilly R.K. Advances in nanoreactor technology using polymeric nanostructures. Curr. Opin. Biotech. 2013, 24:639-645.
    • (2013) Curr. Opin. Biotech. , vol.24 , pp. 639-645
    • Lu, A.1    O'Reilly, R.K.2
  • 17
    • 0142078749 scopus 로고
    • Structure of micellar solutions of some amphiphilic compounds in pure water as determined by absolute small-angle X-ray scattering techniques
    • Reiss-Husson F., Luzzati V. Structure of micellar solutions of some amphiphilic compounds in pure water as determined by absolute small-angle X-ray scattering techniques. J. Phys. Chem. 1964, 68:3504-3511.
    • (1964) J. Phys. Chem. , vol.68 , pp. 3504-3511
    • Reiss-Husson, F.1    Luzzati, V.2
  • 18
    • 0001082209 scopus 로고
    • Investigation of micellar phase of sodium dodecyl-sulfate in aqueous sodium-chloride solutions using quasi-elastic light-scattering spectroscopy
    • Mazer N.A., Benedek G.B., Carey M.C. Investigation of micellar phase of sodium dodecyl-sulfate in aqueous sodium-chloride solutions using quasi-elastic light-scattering spectroscopy. J. Phys. Chem. 1976, 80:1075-1085.
    • (1976) J. Phys. Chem. , vol.80 , pp. 1075-1085
    • Mazer, N.A.1    Benedek, G.B.2    Carey, M.C.3
  • 19
    • 33947094917 scopus 로고
    • Deduction of micellar shape from angular dissymmetry measurements of light scattered from aqueous sodium dodecyl-sulfate solutions at high sodium-chloride concentrations
    • Young C.Y., Missel P.J., Mazer N.A., Benedek G.B., Carey M.C. Deduction of micellar shape from angular dissymmetry measurements of light scattered from aqueous sodium dodecyl-sulfate solutions at high sodium-chloride concentrations. J. Phys. Chem. 1978, 82:1375-1378.
    • (1978) J. Phys. Chem. , vol.82 , pp. 1375-1378
    • Young, C.Y.1    Missel, P.J.2    Mazer, N.A.3    Benedek, G.B.4    Carey, M.C.5
  • 20
    • 0012852732 scopus 로고
    • Quasi-elastic light-scattering-studies of micellar sodium dodecyl-sulfate solutions at the low concentration limit
    • Rohde A., Sackmann E. Quasi-elastic light-scattering-studies of micellar sodium dodecyl-sulfate solutions at the low concentration limit. J. Colloid Interf. Sci. 1979, 70:494-505.
    • (1979) J. Colloid Interf. Sci. , vol.70 , pp. 494-505
    • Rohde, A.1    Sackmann, E.2
  • 21
    • 33645955096 scopus 로고
    • Thermodynamic analysis of the growth of sodium dodecyl-sulfate micelles
    • Missel P.J., Mazer N.A., Benedek G.B., Young C.Y., Carey M.C. Thermodynamic analysis of the growth of sodium dodecyl-sulfate micelles. J. Phys. Chem. 1980, 84:1044-1057.
    • (1980) J. Phys. Chem. , vol.84 , pp. 1044-1057
    • Missel, P.J.1    Mazer, N.A.2    Benedek, G.B.3    Young, C.Y.4    Carey, M.C.5
  • 22
    • 0041109006 scopus 로고
    • Size and shape of charged micelles of ionic surfactants in aqueous salt-solutions
    • Ikeda S., Ozeki S., Hayashi S. Size and shape of charged micelles of ionic surfactants in aqueous salt-solutions. Biophys. Chem. 1980, 11:417-423.
    • (1980) Biophys. Chem. , vol.11 , pp. 417-423
    • Ikeda, S.1    Ozeki, S.2    Hayashi, S.3
  • 23
    • 37049112723 scopus 로고
    • Self-consistent structural and dynamic study of concentrated micelle solutions
    • Hayter J.B., Penfold J. Self-consistent structural and dynamic study of concentrated micelle solutions. J. Chem. Soc. Farad. Trans. I 1981, 77:1851-1863.
    • (1981) J. Chem. Soc. Farad. Trans. I , vol.77 , pp. 1851-1863
    • Hayter, J.B.1    Penfold, J.2
  • 24
    • 49049145692 scopus 로고
    • Fluorescence probe studies of the effect of concentration on the state of aggregation of surfactants in aqueous-solution
    • Lianos P., Zana R. Fluorescence probe studies of the effect of concentration on the state of aggregation of surfactants in aqueous-solution. J. Colloid Interf. Sci. 1981, 84:100-107.
    • (1981) J. Colloid Interf. Sci. , vol.84 , pp. 100-107
    • Lianos, P.1    Zana, R.2
  • 25
    • 33645927246 scopus 로고
    • Fluorescence probe study of oil-in-water micro-emulsions .1. Effect of pentanol and dodecane or toluene on some properties of sodium dodecyl-sulfate micelles
    • Lianos P., Lang J., Strazielle C., Zana R. Fluorescence probe study of oil-in-water micro-emulsions .1. Effect of pentanol and dodecane or toluene on some properties of sodium dodecyl-sulfate micelles. J. Phys. Chem. 1982, 86:1019-1025.
    • (1982) J. Phys. Chem. , vol.86 , pp. 1019-1025
    • Lianos, P.1    Lang, J.2    Strazielle, C.3    Zana, R.4
  • 26
    • 0020905807 scopus 로고
    • Determination of micelle structure and charge by neutron small-angle scattering
    • Hayter J.B., Penfold J. Determination of micelle structure and charge by neutron small-angle scattering. Colloid Polym. Sci. 1983, 261:1022-1030.
    • (1983) Colloid Polym. Sci. , vol.261 , pp. 1022-1030
    • Hayter, J.B.1    Penfold, J.2
  • 27
    • 0642360186 scopus 로고
    • Structure of ionic micelles from small-angle neutron-scattering
    • Bendedouch D., Chen S.H., Koehler W.C. Structure of ionic micelles from small-angle neutron-scattering. J. Phys. Chem. 1983, 87:153-159.
    • (1983) J. Phys. Chem. , vol.87 , pp. 153-159
    • Bendedouch, D.1    Chen, S.H.2    Koehler, W.C.3
  • 28
    • 0001497127 scopus 로고
    • Influence of salt, detergent, concentration, and temperature on the fluorescence quenching of 1-methylpyrene in sodium dodecyl-sulfate with meta-dicyanobenzene
    • Croonen Y., Gelade E., Vanderzegel M., Vanderauweraer M., Vandendriessche H., Deschryver F.C., Almgren M. Influence of salt, detergent, concentration, and temperature on the fluorescence quenching of 1-methylpyrene in sodium dodecyl-sulfate with meta-dicyanobenzene. J. Phys. Chem. 1983, 87:1426-1431.
    • (1983) J. Phys. Chem. , vol.87 , pp. 1426-1431
    • Croonen, Y.1    Gelade, E.2    Vanderzegel, M.3    Vanderauweraer, M.4    Vandendriessche, H.5    Deschryver, F.C.6    Almgren, M.7
  • 29
    • 33845374595 scopus 로고
    • Size of sodium dodecyl sulfate micelle in concentrated salt solutions
    • Chen J.M., Su T.M., Mou C.Y. Size of sodium dodecyl sulfate micelle in concentrated salt solutions. J. Phys. Chem. 1986, 90:2418-2421.
    • (1986) J. Phys. Chem. , vol.90 , pp. 2418-2421
    • Chen, J.M.1    Su, T.M.2    Mou, C.Y.3
  • 30
    • 0026373840 scopus 로고
    • Theory of surfactant self-assembly-A predictive molecular thermodynamic approach
    • Nagarajan R., Ruckenstein E. Theory of surfactant self-assembly-A predictive molecular thermodynamic approach. Langmuir 1991, 7:2934-2969.
    • (1991) Langmuir , vol.7 , pp. 2934-2969
    • Nagarajan, R.1    Ruckenstein, E.2
  • 31
    • 0001404190 scopus 로고
    • Distance distribution function of sodium dodecyl sulfate micelles by X-ray scattering
    • Itri R., Amaral L.Q. Distance distribution function of sodium dodecyl sulfate micelles by X-ray scattering. J. Phys. Chem. 1991, 95:423-427.
    • (1991) J. Phys. Chem. , vol.95 , pp. 423-427
    • Itri, R.1    Amaral, L.Q.2
  • 32
    • 0031187837 scopus 로고    scopus 로고
    • A new approach to micellization parameters: its application to sodium dodecyl sulfate micelle
    • Moroi Y., Yoshida N. A new approach to micellization parameters: its application to sodium dodecyl sulfate micelle. Langmuir 1997, 13:3909-3912.
    • (1997) Langmuir , vol.13 , pp. 3909-3912
    • Moroi, Y.1    Yoshida, N.2
  • 33
    • 2342522662 scopus 로고    scopus 로고
    • Dynamic fluorescence probing of the microenvironment of sodium dodecyl sulfate micelle solutions: surfactant concentration dependence and solvent isotope effect
    • Shirota H., Tamoto Y., Segawa H. Dynamic fluorescence probing of the microenvironment of sodium dodecyl sulfate micelle solutions: surfactant concentration dependence and solvent isotope effect. J. Phys. Chem. C 2004, 108:3244-3252.
    • (2004) J. Phys. Chem. C , vol.108 , pp. 3244-3252
    • Shirota, H.1    Tamoto, Y.2    Segawa, H.3
  • 34
    • 84987068172 scopus 로고
    • Simulation of a sodium dodecyl-sulfate micelle in aqueous-solution
    • J. Shelley, K. Watanabe, M.L. Klein, Simulation of a sodium dodecyl-sulfate micelle in aqueous-solution, Int. J. Quantum Chem. (1990) 103-117.
    • (1990) Int. J. Quantum Chem , pp. 103-117
    • Shelley, J.1    Watanabe, K.2    Klein, M.L.3
  • 35
    • 0347963579 scopus 로고
    • Molecular dynamics simulation analysis of a sodium dodecyl sulfate micelle in aqueous solution: decreased fluidity of the micelle hydrocarbon interior
    • Mackerell A.D. Molecular dynamics simulation analysis of a sodium dodecyl sulfate micelle in aqueous solution: decreased fluidity of the micelle hydrocarbon interior. J. Phys. Chem. 1995, 99:1846-1855.
    • (1995) J. Phys. Chem. , vol.99 , pp. 1846-1855
    • Mackerell, A.D.1
  • 36
    • 0037129516 scopus 로고    scopus 로고
    • Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: micellar structural characteristics and counterion distribution
    • Bruce C.D., Berkowitz M.L., Perera L., Forbes M.D.E., Hill C., Carolina N. Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: micellar structural characteristics and counterion distribution. J. Phys. Chem. B 2002, 106:3788-3793.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 3788-3793
    • Bruce, C.D.1    Berkowitz, M.L.2    Perera, L.3    Forbes, M.D.E.4    Hill, C.5    Carolina, N.6
  • 38
    • 34547139785 scopus 로고    scopus 로고
    • A molecular dynamics study of free energy of micelle formation for sodium dodecyl sulfate in water and its size distribution
    • N. Yoshii, K. Iwahashi, S. Okazaki, A molecular dynamics study of free energy of micelle formation for sodium dodecyl sulfate in water and its size distribution, J. Chem. Phys., 124 (2006).
    • (2006) J. Chem. Phys. , vol.124
    • Yoshii, N.1    Iwahashi, K.2    Okazaki, S.3
  • 39
    • 38149082329 scopus 로고    scopus 로고
    • A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle
    • Yoshii N., Okazaki S. A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle. Cond. Matt. Phys. 2007, 10:573-578.
    • (2007) Cond. Matt. Phys. , vol.10 , pp. 573-578
    • Yoshii, N.1    Okazaki, S.2
  • 40
    • 33847706584 scopus 로고    scopus 로고
    • Free energy of water permeation into hydrophobic core of sodium dodecyl sulfate micelle by molecular dynamics calculation
    • Yoshii N., Okazaki S. Free energy of water permeation into hydrophobic core of sodium dodecyl sulfate micelle by molecular dynamics calculation. J. Chem. Phys. 2007, 126. 096101-096101.
    • (2007) J. Chem. Phys. , vol.126 , pp. 096101
    • Yoshii, N.1    Okazaki, S.2
  • 41
    • 46949106901 scopus 로고    scopus 로고
    • Molecular dynamics simulation of interactions between a sodium dodecyl sulfate micelle and a poly(ethylene oxide) polymer
    • Shang B.Z., Wang Z., Larson R.G. Molecular dynamics simulation of interactions between a sodium dodecyl sulfate micelle and a poly(ethylene oxide) polymer. J. Phys. Chem. B 2008, 112:2888-2900.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 2888-2900
    • Shang, B.Z.1    Wang, Z.2    Larson, R.G.3
  • 42
    • 71749102182 scopus 로고    scopus 로고
    • A coarse-grained molecular dynamics simulation of a sodium dodecyl sulfate micelle in aqueous solution
    • Jalili S., Akhavan M. A coarse-grained molecular dynamics simulation of a sodium dodecyl sulfate micelle in aqueous solution. Colloid. Surface. A: Physicochem. Eng. Asp. 2009, 352:99-102.
    • (2009) Colloid. Surface. A: Physicochem. Eng. Asp. , vol.352 , pp. 99-102
    • Jalili, S.1    Akhavan, M.2
  • 43
    • 84855598709 scopus 로고    scopus 로고
    • A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles
    • Palazzesi F., Calvaresi M., Zerbetto F. A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles. Soft Matter 2011, 7. 9148-9148.
    • (2011) Soft Matter , vol.7 , pp. 9148
    • Palazzesi, F.1    Calvaresi, M.2    Zerbetto, F.3
  • 44
    • 84884260474 scopus 로고    scopus 로고
    • Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic
    • Storm S., Jakobtorweihen S., Smirnova I., Panagiotopoulos A.Z. Molecular dynamics simulation of SDS and CTAB micellization and prediction of partition equilibria with COSMOmic. Langmuir 2013, 29:11582-11592.
    • (2013) Langmuir , vol.29 , pp. 11582-11592
    • Storm, S.1    Jakobtorweihen, S.2    Smirnova, I.3    Panagiotopoulos, A.Z.4
  • 45
    • 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
  • 46
    • 35548978403 scopus 로고    scopus 로고
    • Molecular dynamics simulation of a micellar system
    • Bast T., Hentschke R. Molecular dynamics simulation of a micellar system. J. Mol. Model. 1996, 2:330-340.
    • (1996) J. Mol. Model. , vol.2 , pp. 330-340
    • Bast, T.1    Hentschke, R.2
  • 47
    • 0034499269 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the kinetics of spontaneous micelle formation
    • Marrink S.J., Tieleman D.P., Mark A.E. Molecular dynamics simulation of the kinetics of spontaneous micelle formation. J. Phys. Chem. B 2000, 104:12165-12173.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 12165-12173
    • Marrink, S.J.1    Tieleman, D.P.2    Mark, A.E.3
  • 48
    • 0036138028 scopus 로고    scopus 로고
    • Evaluation of a fast implicit solvent model for molecular dynamics simulations
    • Ferrara P., Apostolakis J., Caflisch A. Evaluation of a fast implicit solvent model for molecular dynamics simulations. Proteins 2002, 46:24-33.
    • (2002) Proteins , vol.46 , pp. 24-33
    • Ferrara, P.1    Apostolakis, J.2    Caflisch, A.3
  • 49
    • 10944225431 scopus 로고    scopus 로고
    • Molecular modeling and simulations of AOT-water reverse micelles in isooctane: structural and dynamic properties
    • Abel S., Sterpone F., Bandyopadhyay S., Marchi M. Molecular modeling and simulations of AOT-water reverse micelles in isooctane: structural and dynamic properties. J. Phys. Chem. B 2004, 108:19458-19466.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 19458-19466
    • Abel, S.1    Sterpone, F.2    Bandyopadhyay, S.3    Marchi, M.4
  • 50
    • 2442624548 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the sodium octanoate micelle in aqueous solution: comparison of force field parameters and molecular topology effects on the micellar structure
    • Moura A.F.d., Freitas L.C.G. Molecular dynamics simulation of the sodium octanoate micelle in aqueous solution: comparison of force field parameters and molecular topology effects on the micellar structure. Braz. J. Phys. 2004, 34:64-72.
    • (2004) Braz. J. Phys. , vol.34 , pp. 64-72
    • Moura, A.1    Freitas, L.C.G.2
  • 51
    • 33747879961 scopus 로고    scopus 로고
    • Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution
    • Konidala P., He L., Niemeyer B. Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution. J. Mol. Graph. Model. 2006, 25:77-86.
    • (2006) J. Mol. Graph. Model. , vol.25 , pp. 77-86
    • Konidala, P.1    He, L.2    Niemeyer, B.3
  • 52
    • 58149247956 scopus 로고    scopus 로고
    • Molecular dynamics simulations of AOT-water/formamide reverse micelles: structural and dynamical properties
    • Pomata M.H.H., Laria D., Skaf M.S., Elola M.D. Molecular dynamics simulations of AOT-water/formamide reverse micelles: structural and dynamical properties. J. Chem. Phys. 2008, 129. 244503-244503.
    • (2008) J. Chem. Phys. , vol.129 , pp. 244503
    • Pomata, M.H.H.1    Laria, D.2    Skaf, M.S.3    Elola, M.D.4
  • 53
    • 66549127863 scopus 로고    scopus 로고
    • Shape transformations of membrane vesicles from amphiphilic triblock copolymers: a dissipative particle dynamics simulation study
    • Li X., Pivkin I.V., Liang H., Karniadakis G.E. Shape transformations of membrane vesicles from amphiphilic triblock copolymers: a dissipative particle dynamics simulation study. Macromolecules 2009, 42:3195-3200.
    • (2009) Macromolecules , vol.42 , pp. 3195-3200
    • Li, X.1    Pivkin, I.V.2    Liang, H.3    Karniadakis, G.E.4
  • 54
    • 70449553484 scopus 로고    scopus 로고
    • All-atom molecular dynamics study of a spherical micelle composed of N-acetylated poly(ethylene glycol)-poly(gamma-benzyl L-glutamate) block copolymers: a potential carrier of drug delivery systems for cancer
    • Kuramochi H., Andoh Y., Yoshii N., Okazaki S. All-atom molecular dynamics study of a spherical micelle composed of N-acetylated poly(ethylene glycol)-poly(gamma-benzyl L-glutamate) block copolymers: a potential carrier of drug delivery systems for cancer. J. Phys. Chem. B 2009, 113:15181-15188.
    • (2009) J. Phys. Chem. B , vol.113 , pp. 15181-15188
    • Kuramochi, H.1    Andoh, Y.2    Yoshii, N.3    Okazaki, S.4
  • 55
    • 79952379774 scopus 로고    scopus 로고
    • Molecular dynamics simulation of a polysorbate 80 micelle in water
    • Amani A., York P., de Waard H., Anwar J. Molecular dynamics simulation of a polysorbate 80 micelle in water. Soft Matter 2011, 7. 2900-2900.
    • (2011) Soft Matter , vol.7 , pp. 2900
    • Amani, A.1    York, P.2    de Waard, H.3    Anwar, J.4
  • 56
    • 79952585497 scopus 로고    scopus 로고
    • Atomistic molecular dynamics simulations of peptide amphiphile self-assembly into cylindrical nanofibers
    • Lee O.-S., Stupp S.I., Schatz G.C. Atomistic molecular dynamics simulations of peptide amphiphile self-assembly into cylindrical nanofibers. J. Am. Chem. Soc. 2011, 133:3677-3683.
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 3677-3683
    • Lee, O.-S.1    Stupp, S.I.2    Schatz, G.C.3
  • 57
    • 80053080984 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the self-assembly of tetraphenylporphyrin-based monolayers and bilayers at a silver interface
    • Barone V., Casarin M., Forrer D., Monti S., Prampolini G. Molecular dynamics simulations of the self-assembly of tetraphenylporphyrin-based monolayers and bilayers at a silver interface. J. Phys. Chem. C 2011, 115:18434-18444.
    • (2011) J. Phys. Chem. C , vol.115 , pp. 18434-18444
    • Barone, V.1    Casarin, M.2    Forrer, D.3    Monti, S.4    Prampolini, G.5
  • 58
    • 79958817909 scopus 로고    scopus 로고
    • Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized Born implicit-solvent model
    • Wang Y., Wallace J.a., Koenig P.H., Shen J.K. Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized Born implicit-solvent model. J. Comput. Chem. 2011, 32:2348-2358.
    • (2011) J. Comput. Chem. , vol.32 , pp. 2348-2358
    • Wang, Y.1    Wallace, J.2    Koenig, P.H.3    Shen, J.K.4
  • 59
    • 84864970849 scopus 로고    scopus 로고
    • Molecular dynamics simulation of palmitate ester self-assembly with diclofenac
    • Karjiban R.A., Basri M., Rahman M.B.A., Salleh A.B. Molecular dynamics simulation of palmitate ester self-assembly with diclofenac. Int. J. Mol. Sci. 2012, 13:9572-9583.
    • (2012) Int. J. Mol. Sci. , vol.13 , pp. 9572-9583
    • Karjiban, R.A.1    Basri, M.2    Rahman, M.B.A.3    Salleh, A.B.4
  • 60
    • 84869064697 scopus 로고    scopus 로고
    • Molecular dynamics simulations of a characteristic DPC micelle in water
    • Abel S., Dupradeau F.-Y., Marchi M. Molecular dynamics simulations of a characteristic DPC micelle in water. J. Chem. Theory Comput. 2012, 8:4610-4623.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4610-4623
    • Abel, S.1    Dupradeau, F.-Y.2    Marchi, M.3
  • 61
    • 84875750240 scopus 로고    scopus 로고
    • Solute and solvent dynamics in confined equal-sized aqueous environments of charged and neutral reverse micelles: a combined dynamic fluorescence and all-atom molecular dynamics simulation study
    • Guchhait B., Biswas R., Ghorai P.K. Solute and solvent dynamics in confined equal-sized aqueous environments of charged and neutral reverse micelles: a combined dynamic fluorescence and all-atom molecular dynamics simulation study. J. Phys. Chem. B 2013, 117:3345-3361.
    • (2013) J. Phys. Chem. B , vol.117 , pp. 3345-3361
    • Guchhait, B.1    Biswas, R.2    Ghorai, P.K.3
  • 62
    • 84883184077 scopus 로고    scopus 로고
    • Self-assembly of amphiphilic peptide (AF)6H5K15: coarse-grained molecular dynamics simulation
    • Thota N., Luo Z., Hu Z., Jiang J. Self-assembly of amphiphilic peptide (AF)6H5K15: coarse-grained molecular dynamics simulation. J. Phys. Chem. B 2013, 117:9690-9698.
    • (2013) J. Phys. Chem. B , vol.117 , pp. 9690-9698
    • Thota, N.1    Luo, Z.2    Hu, Z.3    Jiang, J.4
  • 63
    • 84875312729 scopus 로고    scopus 로고
    • Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic
    • Ingram T., Storm S., Kloss L., Mehling T., Jakobtorweihen S., Smirnova I. Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic. Langmuir 2013, 29:3527-3537.
    • (2013) Langmuir , vol.29 , pp. 3527-3537
    • Ingram, T.1    Storm, S.2    Kloss, L.3    Mehling, T.4    Jakobtorweihen, S.5    Smirnova, I.6
  • 64
    • 84879333533 scopus 로고    scopus 로고
    • Aggregation thermodynamics of sodium octanoate micelles studied by means of molecular dynamics simulations
    • Bernardino K., de Moura A.F. Aggregation thermodynamics of sodium octanoate micelles studied by means of molecular dynamics simulations. J. Phys. Chem. B 2013, 117:7324-7334.
    • (2013) J. Phys. Chem. B , vol.117 , pp. 7324-7334
    • Bernardino, K.1    de Moura, A.F.2
  • 65
    • 84901056127 scopus 로고    scopus 로고
    • Molecular simulation of the transport of drugs across model membranes
    • Loverde S.M. Molecular simulation of the transport of drugs across model membranes. J. Phys. Chem. Lett. 2014, 5:1659-1665.
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 1659-1665
    • Loverde, S.M.1
  • 66
    • 84901039111 scopus 로고    scopus 로고
    • PH-dependent self-assembly of EAK16 peptides in the presence of a hydrophobic surface: Coarse-grained molecular dynamics simulation
    • Emamyari S., Fazli H. pH-dependent self-assembly of EAK16 peptides in the presence of a hydrophobic surface: Coarse-grained molecular dynamics simulation. Soft Matter 2014, 10:4248-4257.
    • (2014) Soft Matter , vol.10 , pp. 4248-4257
    • Emamyari, S.1    Fazli, H.2
  • 71
    • 9144240095 scopus 로고
    • DREIDING: a generic force field for molecular simulations
    • Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 1990, 94:8897-8909.
    • (1990) J. Phys. Chem. , vol.94 , pp. 8897-8909
    • Mayo, S.L.1    Olafson, B.D.2    Goddard, W.A.3
  • 72
    • 11644266970 scopus 로고
    • Electronic population analysis on LCAO-MO molecular Wave Functions. I
    • Mulliken R.S. Electronic population analysis on LCAO-MO molecular Wave Functions. I. J. Chem. Phys. 1955, 23:1833-1840.
    • (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
    • Mulliken, R.S.1
  • 74
    • 0000125216 scopus 로고    scopus 로고
    • Calibration and testing of a water model for simulation of the molecular dynamics of proteins and nucleic acids in solution
    • Levitt M., Hirshberg M., Sharon R., Laidig K.E., Daggett V. Calibration and testing of a water model for simulation of the molecular dynamics of proteins and nucleic acids in solution. J. Phys. Chem. B 1997, 101:5051-5061.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 5051-5061
    • Levitt, M.1    Hirshberg, M.2    Sharon, R.3    Laidig, K.E.4    Daggett, V.5
  • 75
    • 34547809547 scopus 로고
    • A unified formulation of the constant temperature molecular dynamics methods
    • Nosé S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 1984, 81:511-519.
    • (1984) J. Chem. Phys. , vol.81 , pp. 511-519
    • Nosé, S.1
  • 76
    • 0001538909 scopus 로고
    • Canonical dynamics: equilibrium phase-space distributions
    • Hoover W.G. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 1985, 31:1695-1697.
    • (1985) Phys. Rev. A , vol.31 , pp. 1695-1697
    • Hoover, W.G.1
  • 78
    • 36749110571 scopus 로고
    • A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: application to small water clusters
    • Swope W.C., Andersen H.C., Berens P.H., Wilson K.R. A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: application to small water clusters. J. Chem. Phys. 1982, 76:637-649.
    • (1982) J. Chem. Phys. , vol.76 , pp. 637-649
    • Swope, W.C.1    Andersen, H.C.2    Berens, P.H.3    Wilson, K.R.4
  • 79
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular dynamics
    • Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995, 117:1-19.
    • (1995) J. Comput. Phys. , vol.117 , pp. 1-19
    • Plimpton, S.1
  • 80
    • 49549109406 scopus 로고    scopus 로고
    • Radius of gyration as an indicator of protein structure compactness
    • Lobanov M.Y., Bogatyreva N.S., Galzitskaya O.V. Radius of gyration as an indicator of protein structure compactness. Mol. Biol. 2008, 42:623-628.
    • (2008) Mol. Biol. , vol.42 , pp. 623-628
    • Lobanov, M.Y.1    Bogatyreva, N.S.2    Galzitskaya, O.V.3
  • 81
    • 4143087050 scopus 로고    scopus 로고
    • Calculating potentials of mean force from steered molecular dynamics simulations
    • Park S., Schulten K. Calculating potentials of mean force from steered molecular dynamics simulations. J. Chem. Phys. 2004, 120:5946-5961.
    • (2004) J. Chem. Phys. , vol.120 , pp. 5946-5961
    • Park, S.1    Schulten, K.2
  • 82
    • 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
  • 83
    • 84925676627 scopus 로고    scopus 로고
    • Release 4.0, Accelrys Inc., San Diego
    • Cerius2 Modeling Environment, Release 4.0, Accelrys Inc., San Diego, 1999.
    • (1999)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.