Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel.


Journal Article

A multiscale modeling approach is presented for the efficient construction of an equilibrated all-atom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEG-chain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications.

Full Text

Cited Authors

  • Li, X; Murthy, NS; Becker, ML; Latour, RA

Published Date

  • June 24, 2016

Published In

Volume / Issue

  • 11 / 2

Start / End Page

  • 021002 -

PubMed ID

  • 27013229

Pubmed Central ID

  • 27013229

Electronic International Standard Serial Number (EISSN)

  • 1559-4106

International Standard Serial Number (ISSN)

  • 1934-8630

Digital Object Identifier (DOI)

  • 10.1116/1.4944829


  • eng