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

Publication ,  Journal Article
Li, X; Murthy, NS; Becker, ML; Latour, RA
Published in: Biointerphases
June 2016

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.

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Published In

Biointerphases

DOI

EISSN

1559-4106

ISSN

1934-8630

Publication Date

June 2016

Volume

11

Issue

2

Start / End Page

021002

Related Subject Headings

  • Polyethylene Glycols
  • Models, Molecular
  • Models, Chemical
  • Hydrogel, Polyethylene Glycol Dimethacrylate
  • 51 Physical sciences
  • 34 Chemical sciences
  • 31 Biological sciences
  • 06 Biological Sciences
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

APA
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ICMJE
MLA
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Li, X., Murthy, N. S., Becker, M. L., & Latour, R. A. (2016). Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel. Biointerphases, 11(2), 021002. https://doi.org/10.1116/1.4944829
Li, Xianfeng, N Sanjeeva Murthy, Matthew L. Becker, and Robert A. Latour. “Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel.Biointerphases 11, no. 2 (June 2016): 021002. https://doi.org/10.1116/1.4944829.
Li X, Murthy NS, Becker ML, Latour RA. Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel. Biointerphases. 2016 Jun;11(2):021002.
Li, Xianfeng, et al. “Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel.Biointerphases, vol. 11, no. 2, June 2016, p. 021002. Epmc, doi:10.1116/1.4944829.
Li X, Murthy NS, Becker ML, Latour RA. Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel. Biointerphases. 2016 Jun;11(2):021002.

Published In

Biointerphases

DOI

EISSN

1559-4106

ISSN

1934-8630

Publication Date

June 2016

Volume

11

Issue

2

Start / End Page

021002

Related Subject Headings

  • Polyethylene Glycols
  • Models, Molecular
  • Models, Chemical
  • Hydrogel, Polyethylene Glycol Dimethacrylate
  • 51 Physical sciences
  • 34 Chemical sciences
  • 31 Biological sciences
  • 06 Biological Sciences
  • 03 Chemical Sciences
  • 02 Physical Sciences