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Analysis of institutional authors

Leon, SalvadorCorresponding Author

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February 9, 2025
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Binding of a graphene-protein antenna complex-A computational study

Publicated to: Applied Materials Today. 42 102608- - 2025-02-01 42(), DOI: 10.1016/j.apmt.2025.102608

Authors:

Perea, JD; Ortiz-Torres, MI; Mendoza, LMM; Hernández, Y; León, S
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Affiliations

Univ Andes, Phys Dept, Nanomat Lab, Bogota 111711, Colombia - Author
Univ Icesi, Dept Ciencias Biol Bioproc & Biotecnol, Cali 760001, Colombia - Author
Univ Politecn Madrid, Dept Ind Chem Engn & Environm, Madrid 28006, Spain - Author
Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada - Author
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Abstract

In the search for novel and more efficient photovoltaic devices, dye-sensitized solar cells (DSSCs) are particularly promising, thanks to their high performance and sustainable manufacture. Recently, a DSSC device based on the immobilization of a modified light-harvesting protein of Chlamydomonas reinhardtii (LHCA4) on a graphene oxide electrode through covalent bonding, was designed as a strategy to control the orientation of the protein. In this work, an atomistic model for the corresponding antenna complex has been generated, and the effects of the covalent binding on its structural and morphological properties have been explored through molecular dynamics (MD) simulations. The analysis of different trajectories, corresponding to complexes with varying numbers of protein-graphene covalent bonds, size of the graphene oxide layers, and initial relative orientation, suggest that the immobilization process may induce some changes in the protein conformation, but still maintaining a substantial portion of its tertiary structure. In addition, a preference to a particular orientation of the LHCA4 molecule, of about 60 degrees with respect to the graphene layer, is observed, giving support to the potential of the experimental approach to control the relative arrangement of the complex components in this type of device. The synergy between computational and experimental approaches opens the way to exciting opportunities in materials development, fostering innovation and improving optoelectronic device efficiency.
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Keywords

Dye-sensitized solar cells (dsscs)Graphene oxideLight-harvesting protein (lhca4)Molecular dynamics (md) simulationsPhotocurrent generatioPhotosystem-iProtein-graphene complexeProtein-graphene complexes

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Applied Materials Today due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position 104/461, thus managing to position itself as a Q1 (Primer Cuartil), in the category Materials Science, Multidisciplinary.

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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-04-28:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 1.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 1 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/94246/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 23
  • Downloads: 2
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Canada; Colombia.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: Last Author (LEON CABANILLAS, SALVADOR).

the author responsible for correspondence tasks has been LEON CABANILLAS, SALVADOR.

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Awards linked to the item

The authors gratefully acknowledge the Universidad Politecnica de Madrid ( www.upm.es) for providing computing resources on Magerit Supercomputer. The University of Toronto and Universidad Icesi for technical support and its facilities, and Universidad de los Andes for funding on the seed experimental work. The authors would special thanks to Prof. Dr. Alan Aspuru-Guzik for helpful discussions.
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