A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

摘要: In order to provide the means predict from molecular dynamics (MD) simulations structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and poly(e-caprolactone) (PCL). A key advance here is use quantum mechanics train describing non-bonded (NB) interactions between CG beads. The functional forms are same as MARTINI FF so standard MD codes can be used. Our CGq describes well experimentally observed properties polymer–air polymer–water interfaces, indicating accuracy NB interactions. structural (density, radius gyration (Rg), end-to-end distance (h)) match both experiment all atom (AA) simulations. We illustrate application this by following formation a spherical micelle 250 chains PEG23-b-PCL9 diblock copolymer, each block with weight 1000 Daltons (10 500 beads, corresponding 123 250 atoms), water box 119 139 beads (426 553 molecules).