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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

Sadeghi, Maryam S. and Moghbeli, Mohammad Reza and Goddard, William A., III (2020) 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. Physical Chemistry Chemical Physics, 22 (41). pp. 24028-24040. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20201021-120510767

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Abstract

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


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1039/d0cp04364hDOIArticle
ORCID:
AuthorORCID
Sadeghi, Maryam S.0000-0003-3771-566X
Moghbeli, Mohammad Reza0000-0003-2729-1883
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2020 the Owner Societies. Submitted 18 Aug 2020; Accepted 23 Sep 2020; First published 06 Oct 2020. MSS thanks to Iran University of Science and Technology for the visit of M. S. Sadeghi to Caltech. The Caltech studies were supported by DOE (DE-SC0017710 and DE-AC05-00OR22725). We have no conflicts of interest to declare.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0017710
Department of Energy (DOE)DE-AC05-00OR22725
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1392
Issue or Number:41
Record Number:CaltechAUTHORS:20201021-120510767
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20201021-120510767
Official Citation: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. Phys. Chem. Chem. Phys., 2020, 22, 24028-24040; doi: 10.1039/d0cp04364h
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106183
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Oct 2020 19:37
Last Modified:27 Nov 2020 19:14

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