Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation study Article Swipe
Amelia B. Chen
,
Qing Shao
,
Carol K. Hall
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1080/08927022.2023.2240911
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1080/08927022.2023.2240911
Underwater adhesives are critical for many applications, including marine coatings, sealants, and medical devices. Research on natural underwater adhesives has shown that L-3,4-dihydroxyphenylalanine (DOPA) and amyloid nanostructures are vital to their adhesive abilities. The fusion of DOPA-containing chains and amyloid-forming peptides creates a new space for designing underwater adhesives capable of multi-surface adhesion. One critical question for this design is the interplay between the DOPA and amyloid-forming peptide regions. Here we investigate the effect of the sequence pattern of DOPA-containing chains on the aggregation conformation of conjugates. Discontinuous molecular dynamics simulations were performed for fourteen DOPA-amyloid conjugates with different sequence patterns along the DOPA-containing portion. The amyloid-forming portion is represented by KLVFFAE from the Aβ42 peptide. The structural properties of the DOPA-amyloid conjugates are characterised by the percentages of ordered secondary structures and residue-residue contact maps. The results showed that certain patterns of DOPA and glycine in the DOPA-containing tail allowed the KLVFFAE portions of the conjugates to form distinct ordered β-sheets, and the DOPA-containing portion and the KLVFFAE portion of the conjugates to remain separated both within the same chain and amongst different chains. Among the designs, the most promising sequences are KLVFFAE-G-YYGYYGYY (where Y represents DOPA) and KLVFFAE-G-YYYYGGGG.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1080/08927022.2023.2240911
- OA Status
- green
- Cited By
- 2
- References
- 56
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4385726967
All OpenAlex metadata
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https://openalex.org/W4385726967Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1080/08927022.2023.2240911Digital Object Identifier
- Title
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Effect of sequence pattern on conformation of DOPA-Peptide conjugate aggregates: a discontinuous molecular dynamics simulation studyWork title
- Type
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articleOpenAlex work type
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-08-10Full publication date if available
- Authors
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Amelia B. Chen, Qing Shao, Carol K. HallList of authors in order
- Landing page
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https://doi.org/10.1080/08927022.2023.2240911Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://figshare.com/articles/journal_contribution/Effect_of_sequence_pattern_on_conformation_of_DOPA-Peptide_conjugate_aggregates_a_discontinuous_molecular_dynamics_simulation_study/23928887Direct OA link when available
- Concepts
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Peptide, Conjugate, Molecular dynamics, Amyloid (mycology), Sequence (biology), Chemistry, Residue (chemistry), Peptide sequence, Biophysics, Materials science, Stereochemistry, Biochemistry, Mathematics, Biology, Computational chemistry, Gene, Mathematical analysis, Inorganic chemistryTop concepts (fields/topics) attached by OpenAlex
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2Total citation count in OpenAlex
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2025: 1, 2023: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| primary_location.source.host_organization_lineage | https://openalex.org/P4310320547 |
| primary_location.source.host_organization_lineage_names | Taylor & Francis |
| primary_location.license | |
| primary_location.pdf_url | |
| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
| primary_location.license_id | |
| primary_location.is_accepted | True |
| primary_location.is_published | True |
| primary_location.raw_source_name | Molecular Simulation |
| primary_location.landing_page_url | https://doi.org/10.1080/08927022.2023.2240911 |
| publication_date | 2023-08-10 |
| publication_year | 2023 |
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| corresponding_institution_ids | https://openalex.org/I137902535 |
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