Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers
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. 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.
| Errataetall: |
ErratumIn: J Chem Phys. 2019 May 7;150(17):179901. - PMID 31067890 |
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| Medienart: |
E-Artikel |
| Erscheinungsjahr: |
2018 |
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| Erschienen: |
2018 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:149 |
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| Enthalten in: |
The Journal of chemical physics - 149(2018), 7 vom: 21. Aug., Seite 072330 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Ahn, Surl-Hee [VerfasserIn] |
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Date Completed 27.08.2018 Date Revised 27.08.2018 published: Print ErratumIn: J Chem Phys. 2019 May 7;150(17):179901. - PMID 31067890 Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1063/1.5024552 |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM287730808 |
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| 500 | |a ErratumIn: J Chem Phys. 2019 May 7;150(17):179901. - PMID 31067890 | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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. 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 | ||
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| 700 | 1 | |a Darve, Eric F |e verfasserin |4 aut | |
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