Molecular dynamics conformational search of six cyclic peptides used in the template assembled synthetic protein approach for protein de novo design Article Swipe
Rainer Floegel
,
Manfred Mutter
·
YOU?
·
· 1992
· Open Access
·
· DOI: https://doi.org/10.1002/bip.360321004
YOU?
·
· 1992
· Open Access
·
· DOI: https://doi.org/10.1002/bip.360321004
Six cyclic peptides, designed to act as topological templates in the TASP ( template assembled synthetic protein ) approach in protein de novo design, were investigated employing a 100‐ps, 900‐K molecular dynamics conformational search. The peptides are composed of two Lys‐X‐Lys (X = Gly, Ala) tripeptides connected at its N‐ and C‐terminal end by a Pro‐Gly motif and a cystine bridge (I), two Pro‐Gly units (II), naphthalene derivatives (III), and tetrahydronaphthalene derivatives of different stereochemistry (IV‐VI). The molecular dynamics conformational search established that template I had β‐sheet like geometry. Templates II‐VI showed different preferential geometries, among them, e.g., distinct preferences for type V turns in Pro‐Gly containing peptides and close spatial arrangement of hydrophobic naphthalene moieties. The orientation of the lysine side chains within preferential geometries of the individual templates is analyzed and a tentative evaluation for their potential to stabilize TASP molecules of 4‐helix bundle topology is given. © 1992 John Wiley & Sons, Inc.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/bip.360321004
- OA Status
- green
- Cited By
- 23
- References
- 13
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2100365990
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2100365990Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/bip.360321004Digital Object Identifier
- Title
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Molecular dynamics conformational search of six cyclic peptides used in the template assembled synthetic protein approach for protein de novo designWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
1992Year of publication
- Publication date
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1992-10-01Full publication date if available
- Authors
-
Rainer Floegel, Manfred MutterList of authors in order
- Landing page
-
https://doi.org/10.1002/bip.360321004Publisher landing page
- Open access
-
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://infoscience.epfl.ch/record/76551Direct OA link when available
- Concepts
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Chemistry, Template, Tripeptide, Molecular dynamics, Stereochemistry, Helix bundle, Cyclic peptide, Structural motif, Peptide, Molecule, Protein design, Protein structure, Computational chemistry, Biochemistry, Nanotechnology, Organic chemistry, Materials scienceTop concepts (fields/topics) attached by OpenAlex
- Cited by
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23Total citation count in OpenAlex
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2020: 1, 2019: 1Per-year citation counts (last 5 years)
- References (count)
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13Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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