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hydrogels prepared by ATRP and FRP. Macromolecules 43:4791–4797
169. Zhu PW, Napper DH (1996) Volume phase transitions of poly(N-isopropylacrylamide) latex
particles in mixed water-N, N-dimethylformamide solutions. Chem Phys Lett 256:51–56
170. Ouyang JF, Bettens RPA (2015) Modelling water: a lifetime enigma. Chimia 69:104–111
171. Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R,
Klein ML, Perdew JP, Wu X (2017) Ab initio theory and modeling of water. PNAS
114:10846–10851
172. Kotelyanskii M, Theodorou DN (2004) Simulation methods for polymers. Marcel Dekker,
New York
173. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140(4A):A1133–A1138
174. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
175. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of
vibrational absorption and circular dichroism spectra using density functional force fields.
J Phys Chem 98:11623–11627
176. Miertuš S, Scrocco E, Tomasi J (1981) Alectrostatic interaction of a solute with a continuum.
A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem
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177. Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an NÁlog(N) method for Ewald
sums in large systems. J Chem Phys 98:10089–10092
178. Hockney R, Eastwood J (1981) Computer simulation using particles. McGraw-Hill, New
York
179. Bayly CI, Cieplak P, Cornell W, Kollman PA (1993) A well-behaved electrostatic potential
based method using charge restraints for deriving atomic charges: the RESP model. J Phys
Chem 97:10269–10280
180. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, Spellmeyer DC,
Fox T, Caldwell JW, Kollman PA (1995) A second generation force field for the simulation
of proteins, nucleic acids, and organic molecules. JACS 117:5179–5197
181. Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Comparison of
multiple Amber force fields and development of improved protein backbone parameters.
Proteins Struct Funct Genet 65:712–725
182. Duan Y, Wu C, Chowdhury S, Lee MC, Xiong GM, Zhang W, Yang R, Cieplak P, Luo R,
Lee T, Caldwell J, Wang JM, Kollman P (2003) A point-charge force field for molecular
mechanics simulations of proteins based on condensed-phase quantum mechanical
calculations. J Comput Chem 24:1999–2012
183. van Gunsteren WF, Berendsen HJC (1987) Groningen molecular simulation (GROMOS)
library manual. Biomos, Groningen, The Netherlands
184. van Gunsteren WF, Billeter S, Eising A, Hünenberger P, Krüger P, Mark A, Scott W,
Tironi I (1996) Biomolecular simulation: the Gromos 96 manual and user guide. vdf
Hochschulverlag AG an der ETH Zürich, Zürich, Switzerland
185. Jorgensen WL, Tirado-Rives J (1988) The OPLS [optimized potentials for liquid
simulations] potential functions for proteins, energy minimizations for crystals of cyclic
peptides and crambin. JACS 110:1657–1666
186. Vanommeslaeghe K, Hatcher E, Acharya C, Kundu S, Zhong S, Shim J, Darian E,
Guvench O, Lopes P, Vorobyov I, Mackerell AD (2010) CHARMM general force field: a
force field for drug-like molecules compatible with the CHARMM all-atom additive
biological force fields. J Comput Chem 31:671–690
187. Sun H (1994) Force field for computation of conformational energies, structures, and
vibrational frequencies of aromatic polyesters. J Comput Chem 15:752–768
188. Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair
potentials. J Phys Chem 91:6269–6271
268
M. Kozanecki et al.
thermoresponsive deswelling kinetics of poly(2-(2-methoxyethoxy)ethyl methacrylate)
hydrogels prepared by ATRP and FRP. Macromolecules 43:4791–4797
169. Zhu PW, Napper DH (1996) Volume phase transitions of poly(N-isopropylacrylamide) latex
particles in mixed water-N, N-dimethylformamide solutions. Chem Phys Lett 256:51–56
170. Ouyang JF, Bettens RPA (2015) Modelling water: a lifetime enigma. Chimia 69:104–111
171. Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R,
Klein ML, Perdew JP, Wu X (2017) Ab initio theory and modeling of water. PNAS
114:10846–10851
172. Kotelyanskii M, Theodorou DN (2004) Simulation methods for polymers. Marcel Dekker,
New York
173. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev 140(4A):A1133–A1138
174. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange.
J Chem Phys 98:5648–5652
175. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of
vibrational absorption and circular dichroism spectra using density functional force fields.
J Phys Chem 98:11623–11627
176. Miertuš S, Scrocco E, Tomasi J (1981) Alectrostatic interaction of a solute with a continuum.
A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem
Phys 55:117–129
177. Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an NÁlog(N) method for Ewald
sums in large systems. J Chem Phys 98:10089–10092
178. Hockney R, Eastwood J (1981) Computer simulation using particles. McGraw-Hill, New
York
179. Bayly CI, Cieplak P, Cornell W, Kollman PA (1993) A well-behaved electrostatic potential
based method using charge restraints for deriving atomic charges: the RESP model. J Phys
Chem 97:10269–10280
180. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM, Ferguson DM, Spellmeyer DC,
Fox T, Caldwell JW, Kollman PA (1995) A second generation force field for the simulation
of proteins, nucleic acids, and organic molecules. JACS 117:5179–5197
181. Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Comparison of
multiple Amber force fields and development of improved protein backbone parameters.
Proteins Struct Funct Genet 65:712–725
182. Duan Y, Wu C, Chowdhury S, Lee MC, Xiong GM, Zhang W, Yang R, Cieplak P, Luo R,
Lee T, Caldwell J, Wang JM, Kollman P (2003) A point-charge force field for molecular
mechanics simulations of proteins based on condensed-phase quantum mechanical
calculations. J Comput Chem 24:1999–2012
183. van Gunsteren WF, Berendsen HJC (1987) Groningen molecular simulation (GROMOS)
library manual. Biomos, Groningen, The Netherlands
184. van Gunsteren WF, Billeter S, Eising A, Hünenberger P, Krüger P, Mark A, Scott W,
Tironi I (1996) Biomolecular simulation: the Gromos 96 manual and user guide. vdf
Hochschulverlag AG an der ETH Zürich, Zürich, Switzerland
185. Jorgensen WL, Tirado-Rives J (1988) The OPLS [optimized potentials for liquid
simulations] potential functions for proteins, energy minimizations for crystals of cyclic
peptides and crambin. JACS 110:1657–1666
186. Vanommeslaeghe K, Hatcher E, Acharya C, Kundu S, Zhong S, Shim J, Darian E,
Guvench O, Lopes P, Vorobyov I, Mackerell AD (2010) CHARMM general force field: a
force field for drug-like molecules compatible with the CHARMM all-atom additive
biological force fields. J Comput Chem 31:671–690
187. Sun H (1994) Force field for computation of conformational energies, structures, and
vibrational frequencies of aromatic polyesters. J Comput Chem 15:752–768
188. Berendsen HJC, Grigera JR, Straatsma TP (1987) The missing term in effective pair
potentials. J Phys Chem 91:6269–6271
268
M. Kozanecki et al.