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Title: A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations

Abstract

A force field (FF) analysis was performed on three water-soluble polymers (PAM, PNIPAAm, and PEO), that are of significant interest for biomedical applications, by measuring the polymer radius of gyration (Rg), solvent accessible surface area (SASA), radial distribution functions (g(r)), and relative shape anisotropy (κ2) in dilute conditions. Three generalized FFs were utilized to model PAM and PNIPAAm (DREIDING, GAFF, and GAFF2) in conjunction with five water models: SPC, SPC/E, TIP3P, TIP4P, and TIP4P/2005. It was found that the DREIDING FF showed better agreement with PAM experimental data reported for Rg, irrespective of the water model. For PNIPAAm, the DREIDING FF was also the best performing among the FFs studied; however, the choice of water model played an important role in the predicted properties. The trends in SASA and κ2 are consistent with Rg. For PEO modelled with the CHARMM C35r FF, all water models except TIP3P resulted in good agreement with experimental and previous simulation data. Furthermore these results highlight the considerable impact that polymer and water force fields can have on sampling appropriate polymer conformations in solvated systems.

Authors:
 [1];  [1];  [1]; ORCiD logo [1]
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  1. Univ. of Florida, Gainesville, FL (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
University of Florida Research Computing
OSTI Identifier:
1508107
Grant/Contract Number:  
SC0008688; FG02-17ER16362
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Simulation
Additional Journal Information:
Journal Volume: 45; Journal Issue: 4-5; Journal ID: ISSN 0892-7022
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Water-soluble polymers; force fields; water models; radius of gyration

Citation Formats

Rukmani, Shalini J., Kupgan, Grit, Anstine, Dylan M., and Colina, Coray M. A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations. United States: N. p., 2018. Web. doi:10.1080/08927022.2018.1531401.
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Rukmani, Shalini J., Kupgan, Grit, Anstine, Dylan M., & Colina, Coray M. A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations. United States. https://doi.org/10.1080/08927022.2018.1531401
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Rukmani, Shalini J., Kupgan, Grit, Anstine, Dylan M., and Colina, Coray M. Fri . "A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations". United States. https://doi.org/10.1080/08927022.2018.1531401. https://www.osti.gov/servlets/purl/1508107.
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@article{osti_1508107,
title = {A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations},
author = {Rukmani, Shalini J. and Kupgan, Grit and Anstine, Dylan M. and Colina, Coray M.},
abstractNote = {A force field (FF) analysis was performed on three water-soluble polymers (PAM, PNIPAAm, and PEO), that are of significant interest for biomedical applications, by measuring the polymer radius of gyration (Rg), solvent accessible surface area (SASA), radial distribution functions (g(r)), and relative shape anisotropy (κ2) in dilute conditions. Three generalized FFs were utilized to model PAM and PNIPAAm (DREIDING, GAFF, and GAFF2) in conjunction with five water models: SPC, SPC/E, TIP3P, TIP4P, and TIP4P/2005. It was found that the DREIDING FF showed better agreement with PAM experimental data reported for Rg, irrespective of the water model. For PNIPAAm, the DREIDING FF was also the best performing among the FFs studied; however, the choice of water model played an important role in the predicted properties. The trends in SASA and κ2 are consistent with Rg. For PEO modelled with the CHARMM C35r FF, all water models except TIP3P resulted in good agreement with experimental and previous simulation data. Furthermore these results highlight the considerable impact that polymer and water force fields can have on sampling appropriate polymer conformations in solvated systems.},
doi = {10.1080/08927022.2018.1531401},
journal = {Molecular Simulation},
number = 4-5,
volume = 45,
place = {United States},
year = {Fri Oct 12 00:00:00 EDT 2018},
month = {Fri Oct 12 00:00:00 EDT 2018}
}
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https://doi.org/10.1080/08927022.2018.1531401
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Figures / Tables:

Figure 1 Figure 1: Molecular structures of (a) PAM (b) PNIPAAm and (c) PEO
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