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http://arks.princeton.edu/ark:/88435/dsp01db78tg27k
Title: | Data for Configurations and Characteristics of Simulated Single-Chain Nanoparticles |
Contributors: | Webb, Michael Patel, Roshan Colmenares, Sophia |
Keywords: | Single-chain Nanoparticles Polymer Molecular Dynamics Configurations |
Issue Date: | 2-Jun-2023 |
Publisher: | Princeton University |
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. |
URI: | http://arks.princeton.edu/ark:/88435/dsp01db78tg27k https://doi.org/10.34770/a2db-gy35 |
Referenced By: | 10.1021/acspolymersau.3c00007 |
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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