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http://arks.princeton.edu/ark:/88435/dsp01db78tg27k
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Webb, Michael | - |
dc.contributor.author | Patel, Roshan | - |
dc.contributor.author | Colmenares, Sophia | - |
dc.date.accessioned | 2023-06-02T17:15:44Z | - |
dc.date.available | 2023-06-02T17:15:44Z | - |
dc.date.created | 2023-04-24 | - |
dc.date.issued | 2023-06-02 | - |
dc.identifier.uri | http://arks.princeton.edu/ark:/88435/dsp01db78tg27k | - |
dc.identifier.uri | https://doi.org/10.34770/a2db-gy35 | - |
dc.description.abstract | This 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.sponsorship | National Science Foundation Grant No. 2118861; National Science Foundation Grant No. 2237470 | en_US |
dc.description.tableofcontents | README; scnp_configs.pkl | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | Princeton University | en_US |
dc.relation.isreferencedby | 10.1021/acspolymersau.3c00007 | en_US |
dc.rights | CC BY NC 4.0 | en_US |
dc.subject | Single-chain Nanoparticles | en_US |
dc.subject | Polymer | en_US |
dc.subject | Molecular Dynamics | en_US |
dc.subject | Configurations | en_US |
dc.title | Data for Configurations and Characteristics of Simulated Single-Chain Nanoparticles | en_US |
dc.type | Dataset | en_US |
Appears in Collections: | Research Data Sets |
Files in This Item:
File | Description | Size | Format | |
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README.txt | 2.99 kB | Text | View/Download | |
scnp_configs.pkl | 2.61 GB | Unknown | View/Download |
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