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Please use this identifier to cite or link to this item: http://arks.princeton.edu/ark:/88435/dsp01db78tg27k
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dc.contributor.authorWebb, Michael-
dc.contributor.authorPatel, Roshan-
dc.contributor.authorColmenares, Sophia-
dc.date.accessioned2023-06-02T17:15:44Z-
dc.date.available2023-06-02T17:15:44Z-
dc.date.created2023-04-24-
dc.date.issued2023-06-02-
dc.identifier.urihttp://arks.princeton.edu/ark:/88435/dsp01db78tg27k-
dc.identifier.urihttps://doi.org/10.34770/a2db-gy35-
dc.description.abstractThis item provides access to all configurations of single-chain nanoparticles analyzed in the manuscript "Sequence Patterning, Morphology, and Dispersity in Single-Chain Nanoparticles: Insights from Simulation and Machine Learning" by Roshan A. Patel, Sophia Colmenares, and Michael A. Webb (DOI: 10.1021/acspolymersau.3c00007). The single-chain nanoparticles derive from 320 unique precursor chains that are distinguished by the fraction of linker beads that decorate a fixed-length polymer backbone and the distribution or blockiness of those linker beads. The data is provided in the form of serialized object using the `pickle' python module. The data was compiled using Python version 3.8.8 and Clang 10.0.0. The Python object loaded from the .pkl file is a nested list, with the first dimension having 7,680 entries for the 7,680 unique single-chain nanoparticles produced in the aforementioned paper. Each of those 7,680 entries is itself a list with 20 entries, representing the 20 different simulation snapshots of the given single-chain nanoparticle. Each of the 20 entries is another list with two entries, with the first being a numpy.ndarray containing the x,y,z coordinates of all the beads comprising the single-chain nanoparticle and the second being a numpy.ndarray with a numerical encoding to indicate whether the beads are backbone (indicated as '0') or linker beads (indicated as '1'). Altogether, this provides 153,600 configurations of single-chain nanoparticles.en_US
dc.description.sponsorshipNational Science Foundation Grant No. 2118861; National Science Foundation Grant No. 2237470en_US
dc.description.tableofcontentsREADME; scnp_configs.pklen_US
dc.language.isoen_USen_US
dc.publisherPrinceton Universityen_US
dc.relation.isreferencedby10.1021/acspolymersau.3c00007en_US
dc.rightsCC BY NC 4.0en_US
dc.subjectSingle-chain Nanoparticlesen_US
dc.subjectPolymeren_US
dc.subjectMolecular Dynamicsen_US
dc.subjectConfigurationsen_US
dc.titleData for Configurations and Characteristics of Simulated Single-Chain Nanoparticlesen_US
dc.typeDataseten_US
Appears in Collections:Research Data Sets

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