PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical Nanoparticles Article Swipe
Hrachya Ishkhanyan
,
Alejandro Santana‐Bonilla
,
Christian D. Lorenz
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jcim.4c02128
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jcim.4c02128
Accurately describing a nanoparticle's interface is crucial for understanding its internal structure, interfacial properties, and ultimately, its functionality. While current computational methods provide reasonable descriptions for spherical and quasi-spherical nanoparticles, there remains a need for effective models for aspherical structures such as capsules and rod-like systems. This work introduces Python Utility for Characterizing Heterogeneous Interfaces and Kinetics (PUCHIK), a novel algorithm developed to describe both spherelike and aspherical nanoparticles. With an accurate description of the location of the interface of the nanoparticle, this algorithm then allows for various other important quantities (e.g., densities of different atom/molecule types relative to the interface, volume of the nanoparticle, amount of solubilized molecules within the nanoparticle) to be calculated. Our software development, we focused on providing good performance to computationally demanding projects, while ensuring that the methodological approach can be adapted as a protocol for other code implementations.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jcim.4c02128
- OA Status
- hybrid
- Cited By
- 1
- References
- 45
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4407313598Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jcim.4c02128Digital Object Identifier
- Title
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PUCHIK: A Python Package To Analyze Molecular Dynamics Simulations of Aspherical NanoparticlesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-02-10Full publication date if available
- Authors
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Hrachya Ishkhanyan, Alejandro Santana‐Bonilla, Christian D. LorenzList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jcim.4c02128Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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hybridOpen access status per OpenAlex
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https://doi.org/10.1021/acs.jcim.4c02128Direct OA link when available
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Python (programming language), Molecular dynamics, R package, Computer science, Nanoparticle, Statistical physics, Computational science, Computer graphics (images), Materials science, Nanotechnology, Programming language, Chemistry, Physics, Computational chemistryTop concepts (fields/topics) attached by OpenAlex
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1Total citation count in OpenAlex
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2025: 1Per-year citation counts (last 5 years)
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45Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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