Coarse-Grained Force Fields Built on Atomistic …
177
5. Sun H, Jin Z, Yang C, Akkermans RLC, Robertson SH, Spenley NA, Miller S, Todd SM (2016)
COMPASS II: extended coverage for polymer and drug-like molecule databases. J Mol Model
22(2):1–10
6. Sun H (1998) COMPASS: An ab initio force-field optimized for condensed-phase applications
overview with details on alkane and benzene compounds. J Phys Chem B 102(38):7338–7364
7. Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H (2016) Hierarchical
atom type definitions and extensible all-atom force fields. J Comput Chem 37(7):653–664
8. Wick CD, Martin MG, Siepmann JI (2000) Transferable potentials for phase equilibria. 4.
United-atom description of linear and branched alkenes and alkylbenzenes. J Phys Chem B
104(33):8008–8016
9. Martin MG, Siepmann JI (1998) Transferable potentials for phase equilibria. 1. United-atom
description of n-alkanes. J Phys Chem B 102(14):2569–2577
10. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM (1992) UFF, a full periodic table
force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc
114(25):10024–10035
11. Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular
simulations. J Phys Chem 94(26):8897–8909
12. Karimi-Varzaneh HA, Müller-Plathe F (2012) Coarse-grained modeling for macromolecular
chemistry. In: Kirchner B, Vrabec J (eds) Multiscale molecular methods in applied chemistry,
vol 307. Springer, Berlin, pp 295–321
13. Riniker S, Allison JR, van Gunsteren WF (2012) On developing coarse-grained models for
biomolecular simulation: a review. Phys Chem Chem Phys 14(36):12423–12430
14. Klein ML, Shinoda W (2008) Large-scale molecular dynamics simulations of self-assembling
systems. Science 321(5890):798–800
15. Müller EA, Jackson G (2014) Force-field parameters from the SAFT-γ equation of state for
use in coarse-grained molecular simulations. Ann Rev Chem Biomol Eng 5(1):405–427
16. Jiménez-Serratos G, Herdes C, Haslam AJ, Jackson G, Müller EA (2017) Group contribution
coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes
using the SAFT-γ force field. Macromolecules 50(12):4840–4853
17. Root SE, Savagatrup S, Pais CJ, Arya G, Lipomi DJ (2016) Predicting the mechanical
properties of organic semiconductors using coarse-grained molecular dynamics simulations.
Macromolecules 49(7):2886–2894
18. Wang E, Escobedo FA (2016) Mechanical properties of tetrapolyethylene and
tetrapoly(ethylene oxide) diamond networks via molecular dynamics simulations.
Macromolecules 49(6):2375–2386
19. Qin J, de Pablo JJ (2016) Ordering transition in salt-doped diblock copolymers. Macromolecules 49(9):3630–3638
20. Xie C, Tang X, Yang J, Xu T, Tian F, Li L (2018) Stretch-induced coil-helix transition in isotactic
polypropylene: a molecular dynamics simulation. Macromolecules 51(11):3994–4002
21. Song J, Hsu DD, Shull KR, Phelan FR, Douglas JF, Xia W, Keten S (2018) Energy
renormalization method for the coarse-graining of polymer viscoelasticity. Macromolecules
51(10):3818–3827
22. Yang CW, Shen Z, Wu L, Tang HQ, Zhao LF, Cao FL, Sun H (2017) Prediction of selfassemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields.
J Mol Model 23(7):11
23. Ma J, Zhang Z, Xiang Y, Cao F, Sun H (2017) On the prediction of transport properties
of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example. Mol Simul
43(18):1502–1512
24. Huang H, Cao F, Wu L, Sun H (2017) All-atom and coarse-grained force fields for
polydimethylsiloxane. Mol Simul 1–10
25. Cao F, Gong Z, Wu Y, Sun H (2017) A high-throughput computing procedure for predicting
vapor-liquid equilibria of binary mixtures—using carbon dioxide and n-alkanes as examples.
Fluid Phase Equilib 452(Supplement C):58–68
177
5. Sun H, Jin Z, Yang C, Akkermans RLC, Robertson SH, Spenley NA, Miller S, Todd SM (2016)
COMPASS II: extended coverage for polymer and drug-like molecule databases. J Mol Model
22(2):1–10
6. Sun H (1998) COMPASS: An ab initio force-field optimized for condensed-phase applications
overview with details on alkane and benzene compounds. J Phys Chem B 102(38):7338–7364
7. Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H (2016) Hierarchical
atom type definitions and extensible all-atom force fields. J Comput Chem 37(7):653–664
8. Wick CD, Martin MG, Siepmann JI (2000) Transferable potentials for phase equilibria. 4.
United-atom description of linear and branched alkenes and alkylbenzenes. J Phys Chem B
104(33):8008–8016
9. Martin MG, Siepmann JI (1998) Transferable potentials for phase equilibria. 1. United-atom
description of n-alkanes. J Phys Chem B 102(14):2569–2577
10. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM (1992) UFF, a full periodic table
force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc
114(25):10024–10035
11. Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic force field for molecular
simulations. J Phys Chem 94(26):8897–8909
12. Karimi-Varzaneh HA, Müller-Plathe F (2012) Coarse-grained modeling for macromolecular
chemistry. In: Kirchner B, Vrabec J (eds) Multiscale molecular methods in applied chemistry,
vol 307. Springer, Berlin, pp 295–321
13. Riniker S, Allison JR, van Gunsteren WF (2012) On developing coarse-grained models for
biomolecular simulation: a review. Phys Chem Chem Phys 14(36):12423–12430
14. Klein ML, Shinoda W (2008) Large-scale molecular dynamics simulations of self-assembling
systems. Science 321(5890):798–800
15. Müller EA, Jackson G (2014) Force-field parameters from the SAFT-γ equation of state for
use in coarse-grained molecular simulations. Ann Rev Chem Biomol Eng 5(1):405–427
16. Jiménez-Serratos G, Herdes C, Haslam AJ, Jackson G, Müller EA (2017) Group contribution
coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes
using the SAFT-γ force field. Macromolecules 50(12):4840–4853
17. Root SE, Savagatrup S, Pais CJ, Arya G, Lipomi DJ (2016) Predicting the mechanical
properties of organic semiconductors using coarse-grained molecular dynamics simulations.
Macromolecules 49(7):2886–2894
18. Wang E, Escobedo FA (2016) Mechanical properties of tetrapolyethylene and
tetrapoly(ethylene oxide) diamond networks via molecular dynamics simulations.
Macromolecules 49(6):2375–2386
19. Qin J, de Pablo JJ (2016) Ordering transition in salt-doped diblock copolymers. Macromolecules 49(9):3630–3638
20. Xie C, Tang X, Yang J, Xu T, Tian F, Li L (2018) Stretch-induced coil-helix transition in isotactic
polypropylene: a molecular dynamics simulation. Macromolecules 51(11):3994–4002
21. Song J, Hsu DD, Shull KR, Phelan FR, Douglas JF, Xia W, Keten S (2018) Energy
renormalization method for the coarse-graining of polymer viscoelasticity. Macromolecules
51(10):3818–3827
22. Yang CW, Shen Z, Wu L, Tang HQ, Zhao LF, Cao FL, Sun H (2017) Prediction of selfassemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields.
J Mol Model 23(7):11
23. Ma J, Zhang Z, Xiang Y, Cao F, Sun H (2017) On the prediction of transport properties
of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example. Mol Simul
43(18):1502–1512
24. Huang H, Cao F, Wu L, Sun H (2017) All-atom and coarse-grained force fields for
polydimethylsiloxane. Mol Simul 1–10
25. Cao F, Gong Z, Wu Y, Sun H (2017) A high-throughput computing procedure for predicting
vapor-liquid equilibria of binary mixtures—using carbon dioxide and n-alkanes as examples.
Fluid Phase Equilib 452(Supplement C):58–68