Coarse-Grained Force Fields Built on Atomistic …
179
50. Fulton JL, Heald SM, Badyal YS, Simonson JM (2003) Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution. I: the perspective on local structure
from EXAFS and XANES. J Phys Chem A 107(23):4688–4696
51. Megyes T, Bakó I, Bálint S, Grósz T, Radnai T (2006) Ion pairing in aqueous calcium chloride
solution: molecular dynamics simulation and diffraction studies. J Mol Liq 129(1–2):63–74
52. Megyes T, Grósz T, Radnai T, Bakó I, Pálinkás G (2004) Solvation of calcium ion in polar
solvents: an X-ray diffraction and ab Initio study. J Phys Chem A 108(35):7261–7271
53. Marrink SJS, Vries AD, Mark AAE, de Vries AH, Mark AAE (2004) Coarse grained model
for semiquantitative lipid simulations. J Phys Chem B 108(2):750–760
54. Shinoda W, DeVane R, Klein ML (2011) Coarse-grained force field for ionic surfactants. Soft
Matter 7(13):6178–6178
55. Darré L, MacHado MR, Dans PD, Herrera FE, Pantano S (2010) Another coarse grain model
for aqueous solvation: WAT FOUR? J Chem Theory Comput 6:3793–3807
56. Gong Z, Sun H (2017) A coarse-grained force field parameterized for MgCl2 and CaCl2
aqueous solutions. J Chem Inf Model 57(7):1599–1608
57. Lenart PJ, Jusufi A, Panagiotopoulos AZ (2007) Effective potentials for 1:1 electrolyte solutions
incorporating dielectric saturation and repulsive hydration. J Chem Phys 126:044509
58. Dirk R, Mathias P, Florian M-P (2003) Deriving effective mesoscale potentials from atomistic
simulations. J Comput Chem 24(13):1624–1636
59. Xia J, Xiao Q, Guo H (2018) Transferability of a coarse-grained atactic polystyrene model:
thermodynamics and structure. Polymer 148:284–294
60. Qian H-J, Carbone P, Chen X, Karimi-Varzaneh HA, Liew CC, Müller-Plathe F (2008)
Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their
mixtures. Macromolecules 41(24):9919–9929
61. Krishna V, Noid WG, Voth GA (2009) The multiscale coarse-graining method. IV. Transferring
coarse-grained potentials between temperatures. J Chem Phys 131 (2):024103
62. Shell MS (2008) The relative entropy is fundamental to multiscale and inverse thermodynamic
problems. J Chem Phys 129(14):144108
63. Ramos JP, Theodorou LD, Doros N (2007) Monte Carlo simulation of short chain branched
polyolefins in the molten state. Macromolecules 40:9640–9650
64. Rosenberger D, van der Vegt NFA (2018) Addressing the temperature transferability of structure
based coarse graining models. Phys Chem Chem Phys 20(9):6617–6628
65. Shinoda W, DeVane R, Klein ML (2010) Zwitterionic lipid assemblies: molecular dynamics
studies of monolayers, bilayers, and vesicles using a new coarse grain force field. J Phys Chem
B 114(20):6836–6849
66. Kuo A-T, Okazaki S, Shinoda W (2017) Transferable coarse-grained model for perfluorosulfonic acid polymer membranes. J Chem Phys 147(9):094904
67. Bourasseau E, Haboudou M, Boutin A, Fuchs AH, Ungerer P (2003) New optimization method
for intermolecular potentials: optimization of a new anisotropic united atoms potential for
olefins: prediction of equilibrium properties. J Chem Phys 118(7):3020–3034
68. Sun H (2004) Prediction of fluid densities using automatically derived VDW parameters. Fluid
Phase Equilib 217(1):59–76
69. Wang L-P, Head-Gordon T, Ponder JW, Ren P, Chodera JD, Eastman PK, Martinez TJ, Pande
VS (2013) Systematic improvement of a classical molecular model of water. J Phys Chem B
117(34):9956–9972
70. Mester Z, Panagiotopoulos AZ (2015) Mean ionic activity coefficients in aqueous NaCl
solutions from molecular dynamics simulations. J Chem Phys 142:044507
71. Caminiti R, Licheri G, Piccaluga G, Pinna G (1979) X-ray diffraction study of MgCl 2 aqueous
solutions. J Appl Crystallogr 12:34–38
72. Dunn NJH, Noid WG (2016) Bottom-up coarse-grained models with predictive accuracy and
transferability for both structural and thermodynamic properties of heptane-toluene mixtures.
J Chem Phys 144(20):204124
73. Hansen J-PM, Ian R, Theory of simple liquids: with applications to soft matter 4th edn.
Academic Press, Amsterdam, Boston
179
50. Fulton JL, Heald SM, Badyal YS, Simonson JM (2003) Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solution. I: the perspective on local structure
from EXAFS and XANES. J Phys Chem A 107(23):4688–4696
51. Megyes T, Bakó I, Bálint S, Grósz T, Radnai T (2006) Ion pairing in aqueous calcium chloride
solution: molecular dynamics simulation and diffraction studies. J Mol Liq 129(1–2):63–74
52. Megyes T, Grósz T, Radnai T, Bakó I, Pálinkás G (2004) Solvation of calcium ion in polar
solvents: an X-ray diffraction and ab Initio study. J Phys Chem A 108(35):7261–7271
53. Marrink SJS, Vries AD, Mark AAE, de Vries AH, Mark AAE (2004) Coarse grained model
for semiquantitative lipid simulations. J Phys Chem B 108(2):750–760
54. Shinoda W, DeVane R, Klein ML (2011) Coarse-grained force field for ionic surfactants. Soft
Matter 7(13):6178–6178
55. Darré L, MacHado MR, Dans PD, Herrera FE, Pantano S (2010) Another coarse grain model
for aqueous solvation: WAT FOUR? J Chem Theory Comput 6:3793–3807
56. Gong Z, Sun H (2017) A coarse-grained force field parameterized for MgCl2 and CaCl2
aqueous solutions. J Chem Inf Model 57(7):1599–1608
57. Lenart PJ, Jusufi A, Panagiotopoulos AZ (2007) Effective potentials for 1:1 electrolyte solutions
incorporating dielectric saturation and repulsive hydration. J Chem Phys 126:044509
58. Dirk R, Mathias P, Florian M-P (2003) Deriving effective mesoscale potentials from atomistic
simulations. J Comput Chem 24(13):1624–1636
59. Xia J, Xiao Q, Guo H (2018) Transferability of a coarse-grained atactic polystyrene model:
thermodynamics and structure. Polymer 148:284–294
60. Qian H-J, Carbone P, Chen X, Karimi-Varzaneh HA, Liew CC, Müller-Plathe F (2008)
Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their
mixtures. Macromolecules 41(24):9919–9929
61. Krishna V, Noid WG, Voth GA (2009) The multiscale coarse-graining method. IV. Transferring
coarse-grained potentials between temperatures. J Chem Phys 131 (2):024103
62. Shell MS (2008) The relative entropy is fundamental to multiscale and inverse thermodynamic
problems. J Chem Phys 129(14):144108
63. Ramos JP, Theodorou LD, Doros N (2007) Monte Carlo simulation of short chain branched
polyolefins in the molten state. Macromolecules 40:9640–9650
64. Rosenberger D, van der Vegt NFA (2018) Addressing the temperature transferability of structure
based coarse graining models. Phys Chem Chem Phys 20(9):6617–6628
65. Shinoda W, DeVane R, Klein ML (2010) Zwitterionic lipid assemblies: molecular dynamics
studies of monolayers, bilayers, and vesicles using a new coarse grain force field. J Phys Chem
B 114(20):6836–6849
66. Kuo A-T, Okazaki S, Shinoda W (2017) Transferable coarse-grained model for perfluorosulfonic acid polymer membranes. J Chem Phys 147(9):094904
67. Bourasseau E, Haboudou M, Boutin A, Fuchs AH, Ungerer P (2003) New optimization method
for intermolecular potentials: optimization of a new anisotropic united atoms potential for
olefins: prediction of equilibrium properties. J Chem Phys 118(7):3020–3034
68. Sun H (2004) Prediction of fluid densities using automatically derived VDW parameters. Fluid
Phase Equilib 217(1):59–76
69. Wang L-P, Head-Gordon T, Ponder JW, Ren P, Chodera JD, Eastman PK, Martinez TJ, Pande
VS (2013) Systematic improvement of a classical molecular model of water. J Phys Chem B
117(34):9956–9972
70. Mester Z, Panagiotopoulos AZ (2015) Mean ionic activity coefficients in aqueous NaCl
solutions from molecular dynamics simulations. J Chem Phys 142:044507
71. Caminiti R, Licheri G, Piccaluga G, Pinna G (1979) X-ray diffraction study of MgCl 2 aqueous
solutions. J Appl Crystallogr 12:34–38
72. Dunn NJH, Noid WG (2016) Bottom-up coarse-grained models with predictive accuracy and
transferability for both structural and thermodynamic properties of heptane-toluene mixtures.
J Chem Phys 144(20):204124
73. Hansen J-PM, Ian R, Theory of simple liquids: with applications to soft matter 4th edn.
Academic Press, Amsterdam, Boston