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

Rukmani, Shalini J.; Kupgan, Grit; Anstine, Dylan M.; Colina, Coray M.

doi:10.1080/08927022.2018.1531401

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

Journal Article · Fri Oct 12 00:00:00 EDT 2018 · Molecular Simulation

DOI:https://doi.org/10.1080/08927022.2018.1531401· OSTI ID:1508107

Rukmani, Shalini J. ^[1]; Kupgan, Grit ^[1]; Anstine, Dylan M. ^[1];

^[1]

Univ. of Florida, Gainesville, FL (United States)

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 (R_g), 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 R_g, 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 R_g. 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.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: University of Florida Research Computing

Grant/Contract Number:: SC0008688; FG02-17ER16362

OSTI ID:: 1508107

Journal Information:: Molecular Simulation, Vol. 45, Issue 4-5; ISSN 0892-7022

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations Rukmani, Shalini J.; Kupgan, Grit; Anstine, Dylan M. https://doi.org/10.6084/m9.figshare.7201007 The current record is supplemented by this text	text	January 2018
A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations Rukmani, Shalini J.; Kupgan, Grit; Anstine, Dylan M. https://doi.org/10.6084/m9.figshare.7201007.v1 The current record is supplemented by this text	text	January 2018