Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers
Abstract
Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hydrolyzable bonds and can encode structure and functionality by having various side chains. Through molecular dynamics (MD) simulations, the triazine polymers have been shown to form particular sequential stacks, have stable backbone-backbone interactions through hydrogen bonding and π–π interactions, and conserve their cis/trans conformations throughout the simulation. However, we do not know the effects of having different side chains and backbone structures on the entire conformation and whether the cis or trans conformation is more stable for the triazine polymers. For this reason, we investigate the role of non-covalent interactions for different side chains and backbone structures on the conformation and assembly of triazine polymers in MD simulations. Since there is a high energy barrier associated with the cis-trans isomerization, we use replica exchange molecular dynamics (REMD) to sample various conformations of triazine hexamers. To obtain rates and intermediate conformations, we use the recently developed concurrent adaptive sampling (CAS) algorithm for dimers of triazine trimers. Here, we found that the hydrogen bonding ability of the backbone structure is critical for the triazine polymers to self-assemble into nanorod-like structures,more »
- Authors:
-
- Stanford Univ., Stanford, CA (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1543277
- Alternate Identifier(s):
- OSTI ID: 1458796
- Report Number(s):
- PNNL-SA-132292
Journal ID: ISSN 0021-9606
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 149; Journal Issue: 7; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; polymer; biomimetic; simulation; dynamics
Citation Formats
Ahn, Surl -Hee, Grate, Jay W., and Darve, Eric F. Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers. United States: N. p., 2018.
Web. doi:10.1063/1.5024552.
Ahn, Surl -Hee, Grate, Jay W., & Darve, Eric F. Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers. United States. https://doi.org/10.1063/1.5024552
Ahn, Surl -Hee, Grate, Jay W., and Darve, Eric F. Tue .
"Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers". United States. https://doi.org/10.1063/1.5024552. https://www.osti.gov/servlets/purl/1543277.
@article{osti_1543277,
title = {Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers},
author = {Ahn, Surl -Hee and Grate, Jay W. and Darve, Eric F.},
abstractNote = {Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hydrolyzable bonds and can encode structure and functionality by having various side chains. Through molecular dynamics (MD) simulations, the triazine polymers have been shown to form particular sequential stacks, have stable backbone-backbone interactions through hydrogen bonding and π–π interactions, and conserve their cis/trans conformations throughout the simulation. However, we do not know the effects of having different side chains and backbone structures on the entire conformation and whether the cis or trans conformation is more stable for the triazine polymers. For this reason, we investigate the role of non-covalent interactions for different side chains and backbone structures on the conformation and assembly of triazine polymers in MD simulations. Since there is a high energy barrier associated with the cis-trans isomerization, we use replica exchange molecular dynamics (REMD) to sample various conformations of triazine hexamers. To obtain rates and intermediate conformations, we use the recently developed concurrent adaptive sampling (CAS) algorithm for dimers of triazine trimers. Here, we found that the hydrogen bonding ability of the backbone structure is critical for the triazine polymers to self-assemble into nanorod-like structures, rather than that of the side chains, which can help researchers design more robust materials.},
doi = {10.1063/1.5024552},
journal = {Journal of Chemical Physics},
number = 7,
volume = 149,
place = {United States},
year = {Tue Jul 03 00:00:00 EDT 2018},
month = {Tue Jul 03 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
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Works referencing / citing this record:
Erratum: “Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers” [J. Chem. Phys. 149, 072330 (2018)]
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- The Journal of Chemical Physics, Vol. 150, Issue 17
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