메뉴 건너뛰기




Volumn 119, Issue 20, 2015, Pages 6217-6224

Accurate modeling of ionic surfactants at high concentration

Author keywords

[No Author keywords available]

Indexed keywords

COST EFFECTIVENESS; MOLECULAR DYNAMICS; OSMOSIS; PH EFFECTS; SODIUM SULFATE; SURFACE ACTIVE AGENTS; THERMODYNAMIC PROPERTIES;

EID: 84930227195     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b01765     Document Type: Article
Times cited : (17)

References (41)
  • 1
    • 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
  • 2
    • 0000891847 scopus 로고
    • Temperature and concentration dependence of properties of sodium dodecyl sulfate micelles determined from small-angle neutron scattering experiments
    • Bezzobotnov, V. Y.; Borbély, S.; Cser, L.; Faragó, B.; Gladkih, I. A.; Ostanevich, Y. M.; Vass, S. Temperature and concentration dependence of properties of sodium dodecyl sulfate micelles determined from small-angle neutron scattering experiments J. Phys. Chem. 1988, 92, 5738-5743
    • (1988) J. Phys. Chem. , vol.92 , pp. 5738-5743
    • Bezzobotnov, V.Y.1    Borbély, S.2    Cser, L.3    Faragó, B.4    Gladkih, I.A.5    Ostanevich, Y.M.6    Vass, S.7
  • 3
    • 0037205554 scopus 로고    scopus 로고
    • The effects of concentration, pressure, and temperature on the diffusion coefficient and correlation length of SDS micelles
    • Collura, J. S.; Harrison, D. E.; Richards, C. J.; Kole, T. K.; Fisch, M. R. The effects of concentration, pressure, and temperature on the diffusion coefficient and correlation length of SDS micelles J. Phys. Chem. B 2002, 105, 4846-4852
    • (2002) J. Phys. Chem. B , vol.105 , pp. 4846-4852
    • Collura, J.S.1    Harrison, D.E.2    Richards, C.J.3    Kole, T.K.4    Fisch, M.R.5
  • 4
    • 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. 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
  • 5
    • 1542335771 scopus 로고    scopus 로고
    • Molecular dynamics simulations of ionic interactions with dodecyl sulfate micelles
    • Rakitin, A. R.; Pack, G. R. Molecular dynamics simulations of ionic interactions with dodecyl sulfate micelles J. Phys. Chem. B 2004, 108, 2712-2716
    • (2004) J. Phys. Chem. B , vol.108 , pp. 2712-2716
    • Rakitin, A.R.1    Pack, G.R.2
  • 6
    • 33744992425 scopus 로고    scopus 로고
    • A molecular dynamics study of structural stability of spherical SDS micelle as a function of its size
    • Yoshii, N.; Okazaki, S. A molecular dynamics study of structural stability of spherical SDS micelle as a function of its size Chem. Phys. Lett. 2006, 425, 58-61
    • (2006) Chem. Phys. Lett. , vol.425 , pp. 58-61
    • Yoshii, N.1    Okazaki, S.2
  • 7
    • 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
  • 8
    • 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
  • 9
    • 35948987540 scopus 로고    scopus 로고
    • Parameters of monovalent ions in the AMBER-99 forcefield: Assessment of inaccuracies and proposed improvements
    • Chen, A. A.; Pappu, R. V. Parameters of monovalent ions in the AMBER-99 forcefield: Assessment of inaccuracies and proposed improvements J. Phys. Chem. B 2007, 111, 11884-11887
    • (2007) J. Phys. Chem. B , vol.111 , pp. 11884-11887
    • Chen, A.A.1    Pappu, R.V.2
  • 10
    • 84873695685 scopus 로고    scopus 로고
    • Testing of the GROMOS force-field parameter set 54A8: Structural properties of electrolyte solutions, lipid bilayers, and proteins
    • Reif, M. M.; Winger, M.; Oostenbrink, C. Testing of the GROMOS force-field parameter set 54A8: Structural properties of electrolyte solutions, lipid bilayers, and proteins J. Chem. Theory Comput. 2013, 9, 1247-1264
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 1247-1264
    • Reif, M.M.1    Winger, M.2    Oostenbrink, C.3
  • 11
    • 0344796204 scopus 로고
    • Ion-water interaction potentials derived from free energy perturbation simulations
    • Åqvist, J. Ion-water interaction potentials derived from free energy perturbation simulations J. Phys. Chem. 1990, 94, 8021-8024
    • (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
    • Åqvist, J.1
  • 12
    • 0029636784 scopus 로고
    • Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-crown-6 ether: A molecular dynamics study
    • Dang, L. X. Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-crown-6 ether: A molecular dynamics study J. Am. Chem. Soc. 1995, 117, 6954-6960
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 6954-6960
    • Dang, L.X.1
  • 13
    • 33846191634 scopus 로고    scopus 로고
    • Halide, ammonium, and alkali metal ion parameters for modeling aqueous solutions
    • Jensen, K. P.; Jorgensen, W. L. Halide, ammonium, and alkali metal ion parameters for modeling aqueous solutions J. Chem. Theory Comput. 2006, 2, 1499-1509
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 1499-1509
    • Jensen, K.P.1    Jorgensen, W.L.2
  • 14
    • 49449085241 scopus 로고    scopus 로고
    • Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations
    • Joung, I. S.; Cheatham Iii, T. E. Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations J. Phys. Chem. B 2008, 112, 9020-9041
    • (2008) J. Phys. Chem. B , vol.112 , pp. 9020-9041
    • Joung, I.S.1    Cheatham, T.E.2
  • 15
    • 0346780365 scopus 로고    scopus 로고
    • A Kirkwood-Buff derived force field for sodium chloride in water
    • Weerasinghe, S.; Smith, P. E. A Kirkwood-Buff derived force field for sodium chloride in water J. Chem. Phys. 2003, 119, 11342-11349
    • (2003) J. Chem. Phys. , vol.119 , pp. 11342-11349
    • Weerasinghe, S.1    Smith, P.E.2
  • 17
    • 69449098557 scopus 로고    scopus 로고
    • Cation specific binding with protein surface charges
    • Hess, B.; Van Der Vegt, N. F. A. Cation specific binding with protein surface charges Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 13296-13300
    • (2009) Proc. Natl. Acad. Sci. U.S.A. , vol.106 , pp. 13296-13300
    • Hess, B.1    Van Der Vegt, N.F.A.2
  • 18
    • 77149136136 scopus 로고    scopus 로고
    • Simulation of osmotic pressure in concentrated aqueous salt solutions
    • Luo, Y.; Roux, B. Simulation of osmotic pressure in concentrated aqueous salt solutions J. Phys. Chem. Lett. 2010, 1, 183-189
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 183-189
    • Luo, Y.1    Roux, B.2
  • 19
    • 84855431691 scopus 로고    scopus 로고
    • Improved parametrization of Li+, Na+, K+, and Mg2+ ions for all-atom molecular dynamics simulations of nucleic acid systems
    • Yoo, J.; Aksimentiev, A. Improved parametrization of Li+, Na+, K+, and Mg2+ ions for all-atom molecular dynamics simulations of nucleic acid systems J. Phys. Chem. Lett. 2012, 3, 45-50
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 45-50
    • Yoo, J.1    Aksimentiev, A.2
  • 20
    • 84883722131 scopus 로고    scopus 로고
    • Simulations of anionic lipid membranes: Development of interaction-specific ion parameters and validation using NMR data
    • Venable, R. M.; Luo, Y.; Gawrisch, K.; Roux, B.; Pastor, R. W. Simulations of anionic lipid membranes: Development of interaction-specific ion parameters and validation using NMR data J. Phys. Chem. B 2013, 117, 10183-10192
    • (2013) J. Phys. Chem. B , vol.117 , pp. 10183-10192
    • Venable, R.M.1    Luo, Y.2    Gawrisch, K.3    Roux, B.4    Pastor, R.W.5
  • 21
    • 67650500988 scopus 로고    scopus 로고
    • CHARMM: The biomolecular simulation program
    • Brooks, B. R. CHARMM: The biomolecular simulation program J. Comput. Chem. 2009, 30, 1545-1614
    • (2009) J. Comput. Chem. , vol.30 , pp. 1545-1614
    • Brooks, B.R.1
  • 22
    • 56349083191 scopus 로고    scopus 로고
    • Implicit solvent models for micellization of ionic surfactants
    • Jusufi, A.; Hynninen, A. P.; Panagiotopoulos, A. Z. Implicit solvent models for micellization of ionic surfactants J. Phys. Chem. B 2008, 112, 13783-13792
    • (2008) J. Phys. Chem. B , vol.112 , pp. 13783-13792
    • Jusufi, A.1    Hynninen, A.P.2    Panagiotopoulos, A.Z.3
  • 23
    • 0033162017 scopus 로고    scopus 로고
    • Osmotic and activity coefficients of CH3SO4Na(aq) and CH3SO4K(aq) at 25°C
    • Gampe, T.; Libus̈, Z. Osmotic and activity coefficients of CH3SO4Na(aq) and CH3SO4K(aq) at 25°C J. Solution Chem. 1999, 28, 837-847
    • (1999) J. Solution Chem. , vol.28 , pp. 837-847
    • Gampe, T.1    Libus̈, Z.2
  • 24
    • 0030664102 scopus 로고    scopus 로고
    • Temperature and ionic strength dependent light scattering of DMPG dispersions
    • Riske, K. A.; Politi, M. J.; Reed, W. F.; Lamy-Freund, M. T. Temperature and ionic strength dependent light scattering of DMPG dispersions Chem. Phys. Lipids. 1997, 89, 31-44
    • (1997) Chem. Phys. Lipids. , vol.89 , pp. 31-44
    • Riske, K.A.1    Politi, M.J.2    Reed, W.F.3    Lamy-Freund, M.T.4
  • 25
    • 4444282928 scopus 로고    scopus 로고
    • A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
    • Oostenbrink, C.; Villa, A.; Mark, A. E.; Van Gunsteren, W. F. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6 J. Comput. Chem. 2004, 25, 1656-1676
    • (2004) J. Comput. Chem. , vol.25 , pp. 1656-1676
    • Oostenbrink, C.1    Villa, A.2    Mark, A.E.3    Van Gunsteren, W.F.4
  • 26
  • 27
    • 0037418340 scopus 로고    scopus 로고
    • Atomic-level observation of macromolecular crowding effects: Escape of a protein from the GroEL cage
    • Elcock, A. H. Atomic-level observation of macromolecular crowding effects: Escape of a protein from the GroEL cage Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 2340-2344
    • (2003) Proc. Natl. Acad. Sci. U.S.A. , vol.100 , pp. 2340-2344
    • Elcock, A.H.1
  • 28
    • 68949110044 scopus 로고    scopus 로고
    • Atomistic modeling of macromolecular crowding predicts modest increases in protein folding and binding stability
    • Qin, S.; Zhou, H. X. Atomistic modeling of macromolecular crowding predicts modest increases in protein folding and binding stability Biophys. J. 2009, 97, 12-19
    • (2009) Biophys. J. , vol.97 , pp. 12-19
    • Qin, S.1    Zhou, H.X.2
  • 29
    • 84858198890 scopus 로고    scopus 로고
    • Protein crowding affects hydration structure and dynamics
    • Harada, R.; Sugita, Y.; Feig, M. Protein crowding affects hydration structure and dynamics J. Am. Chem. Soc. 2012, 134, 4842-4849
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 4842-4849
    • Harada, R.1    Sugita, Y.2    Feig, M.3
  • 30
    • 0037007068 scopus 로고    scopus 로고
    • Computational mapping identifies the binding sites of organic solvents on proteins
    • Dennis, S.; Kortvelyesi, T.; Vajda, S. Computational mapping identifies the binding sites of organic solvents on proteins Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 4290-4295
    • (2002) Proc. Natl. Acad. Sci. U.S.A. , vol.99 , pp. 4290-4295
    • Dennis, S.1    Kortvelyesi, T.2    Vajda, S.3
  • 31
    • 68249132213 scopus 로고    scopus 로고
    • Computational fragment-based binding site identification by ligand competitive saturation
    • Guvench, O.; MacKerell, Jr, A. D. Computational fragment-based binding site identification by ligand competitive saturation. PLoS Comput. Biol. 2009, 5.
    • (2009) PLoS Comput. Biol. , vol.5
    • Guvench, O.1    Mackerell, A.D.2
  • 32
    • 78651402672 scopus 로고    scopus 로고
    • Full protein flexibility is essential for proper hot-spot mapping
    • Lexa, K. W.; Carlson, H. A. Full protein flexibility is essential for proper hot-spot mapping J. Am. Chem. Soc. 2011, 133, 200-202
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 200-202
    • Lexa, K.W.1    Carlson, H.A.2
  • 33
    • 84906535895 scopus 로고    scopus 로고
    • Parameter choice matters: Validating probe parameters for use in mixed-solvent simulations
    • Lexa, K. W.; Goh, G. B.; Carlson, H. A. Parameter choice matters: Validating probe parameters for use in mixed-solvent simulations J. Chem. Inf. Model. 2014, 54, 2190-2199
    • (2014) J. Chem. Inf. Model. , vol.54 , pp. 2190-2199
    • Lexa, K.W.1    Goh, G.B.2    Carlson, H.A.3
  • 34
    • 84892963298 scopus 로고    scopus 로고
    • Assessing the accuracy of physical models used in protein-folding simulations: Quantitative evidence from long molecular dynamics simulations
    • Piana, S.; Klepeis, J. L.; Shaw, D. E. Assessing the accuracy of physical models used in protein-folding simulations: Quantitative evidence from long molecular dynamics simulations Curr. Opin. Struct. Biol. 2014, 24, 98-105
    • (2014) Curr. Opin. Struct. Biol. , vol.24 , pp. 98-105
    • Piana, S.1    Klepeis, J.L.2    Shaw, D.E.3
  • 36
    • 80053479096 scopus 로고    scopus 로고
    • A Kirkwood-Buff force field for the aromatic amino acids
    • Ploetz, E. A.; Smith, P. E. A Kirkwood-Buff force field for the aromatic amino acids Phys. Chem. Chem. Phys. 2011, 13, 18154-18167
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 18154-18167
    • Ploetz, E.A.1    Smith, P.E.2
  • 37
    • 84855710487 scopus 로고    scopus 로고
    • Constant pH molecular dynamics simulations of nucleic acids in explicit solvent
    • Goh, G. B.; Knight, J. L.; Brooks, C. L., III. Constant pH molecular dynamics simulations of nucleic acids in explicit solvent J. Chem. Theory Comput. 2012, 8, 36-46
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 36-46
    • Goh, G.B.1    Knight, J.L.2    Brooks, C.L.3
  • 38
    • 84873645505 scopus 로고    scopus 로고
    • PH-dependent dynamics of complex RNA macromolecules
    • Goh, G. B.; Knight, J. L.; Brooks, C. L., III. pH-dependent dynamics of complex RNA macromolecules J. Chem. Theory Comput. 2013, 9, 935-943
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 935-943
    • Goh, G.B.1    Knight, J.L.2    Brooks, C.L.3
  • 39
    • 84874876112 scopus 로고    scopus 로고
    • Toward accurate prediction of the protonation equilibrium of nucleic acids
    • Goh, G. B.; Knight, J. L.; Brooks, C. L., III. Toward accurate prediction of the protonation equilibrium of nucleic acids J. Phys. Chem. Lett. 2013, 4, 760-766
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 760-766
    • Goh, G.B.1    Knight, J.L.2    Brooks, C.L.3
  • 40
    • 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.
    • (2012) J. Chem. Phys. , vol.137
    • Morrow, B.H.1    Koenig, P.H.2    Shen, J.K.3
  • 41
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.