Revealing the Organization of Catalytic Sequence-Defined Oligomers via Combined Molecular Dynamics Simulations and Network Analysis

Kardas, Sinan;Fossépré, Mathieu;Lemaur, Vincent;Fernandes, Antony E.;Surin, Mathieu;et.al.
(2022) Journal of Chemical Information and Modeling — Vol. 62, n° 11, p. 2761-2770 (2022)

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  • Kardas, Sinanorcid-logoLaboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, University of Mons-UMONS, B-7000, Mons B-7000, Belgium; Institute for Complex Molecular Systems, Eindhoven University of Technology-TU/e, P.O. Box 513, Eindhoven 5600 MB, The Netherlands.
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  • Fossépré, MathieuLaboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, University of Mons-UMONS, Place du Parc 20, Mons B-7000, Belgium.
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  • Lemaur, VincentLaboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, University of Mons-UMONS, Place du Parc 20, Mons B-7000, Belgium.
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  • Fernandes, Antony E.orcid-logoCertech, Rue Jules Bordet 45, Zone Industrielle C, Seneffe B-7180, Belgium
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  • Glinel, Karineorcid-logoUCLouvain
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  • Jonas, Alainorcid-logoUCLouvain
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  • Surin, Mathieuorcid-logoLaboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, University of Mons-UMONS, Place du Parc 20, Mons B-7000, Belgium.
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Abstract
Similar to biological macromolecules such as DNA and proteins , the precise control over the monomer positi on in sequence-defined polymers is of paramount importance for tuning their structures and propertiest,o ward achieving specific functions. Here we apply molecular network analysis on 3D structures issued from molecular dynamics simulations to decipher how the chain organization of trifunctional catalytic oligomers is influenced by the oligomer sequence and the length of oligo(ethylene oxide) spacers. Our findings demonstrate that the tuning of their primary structure is crucial for favoring cooperative int eractions between the catalytic units and thus higher catalytic activities. This combined approach can assist in establishing structure-property relationships leading to a more rational design of sequence-defined catalytic oligomers via computational chemistry.
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Kardas, S., Fossépré, M., Lemaur, V., Fernandes, A. E., Glinel, K., Jonas, A., & Surin, M. (2022). Revealing the Organization of Catalytic Sequence-Defined Oligomers via Combined Molecular Dynamics Simulations and Network Analysis. Journal of Chemical Information and Modeling, 62(11), 2761-2770. https://doi.org/10.1021/acs.jcim.2c00101 (Original work published 2022)