The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization To Fit Structural Properties
Open accessAbstract
We develop coarse-grained force fields for poly(vinyl alcohol) and poly(acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fields are designed to match structural properties such as radial distribution functions of various kinds derived by atomistic simulations of these polymers. The mapping is therefore constructed in a way to take into account as much atomistic information as possible. On the technical side, our approach consists of a simplex algorithm which is used to optimize automatically nonbonded parameters as well as bonded parameters. Besides their similar conformation (only the functional side group differs), poly(acrylic acid) was chosen to be in aqueous solution in contrast to a poly(vinyl alcohol) melt. For poly(vinyl alcohol), a nonoptimized bond angle potential turns out to be sufficient in connection with a special, optimized nonbonded potential. No torsional potential has to be applied here. For poly(acrylic acid), we show that each peak of the radial distribution function is usually dominated by some specific model parameter(s). Optimization of the bond angle parameters is essential. The coarse-grained forcefield reproduces the radius of gyration ( R G ) of the atomistic model. As a first application, we use the force field to simulate longer chains and compare the hydrodynamic radius ( R H ) with experimental data.
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Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Carmesin, I., & Kremer, K. (1988) · Macromolecules · doi:10.1021/ma00187a030 · Cited by 1,267
Meyer, H., Biermann, O., Faller, R., Reith, D., & Müller-Plathe, F. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1308542 · Cited by 128
Self-citation
Cited by
Deriving effective mesoscale potentials from atomistic simulations
Reith, D., Pütz, M., & Müller‐Plathe, F. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10307 · Cited by 1,314
Self-citationPerspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
Milano, G., & Müller-Plathe, F. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp0523571 · Cited by 260
Self-citationClassical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
Challenges in Multiscale Modeling of Polymer Dynamics
Li, Y., Abberton, B., Kröger, M., & Liu, W. (2013) · Polymers · doi:10.3390/polym5020751 · Cited by 222
“In most studies, the super atom is defined to be a spherical particle [37,177,184,189–191], but there are also some studies attempting to do generalizations for anisotropic potentials [192,193].”
Background
Metadata
- Authors
- Reith, D., Meyer, H., & Müller-Plathe, F.
- Venue
- Macromolecules
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-02-23
- Volume
- 34
- Issue
- 7
- Pages
- 2335-2345
- ISSN
- 0024-9297 (ISSN-L)
- 1520-5835
- OpenAlex
- W2112158747
- Cited by
- 237
- References
- 3
- FWCI
- 6.35
- Type
- journal article
- Language
- en
- Open access
- green
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