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; Glinel, Karine; Jonas, Alain M; SURIN, Mathieu

doi:10.1021/acs.jcim.2c00101

Article (Scientific journals)

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

KARDAS, Sinan; Fossépré, Mathieu; Lemaur, Vincent et al.

2022 • In Journal of Chemical Information and Modeling, 62 (11), p. 2761-2770

Peer Reviewed verified by ORBi

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https://hdl.handle.net/20.500.12907/42985

DOI
10.1021/acs.jcim.2c00101

PubMed
35608867

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Keywords :

Polymers; Molecular Dynamics Simulation; Polymers/chemistry; Library and Information Sciences; Computer Science Applications; General Chemical Engineering; General Chemistry; Network theory

Abstract :

[en] Similar to biological macromolecules such as DNA and proteins, the precise control over the monomer position in sequence-defined polymers is of paramount importance for tuning their structures and properties toward achieving specific functions. Here, we apply molecular network analysis on three-dimensional 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 structures is crucial for favoring cooperative interactions 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.

Research center :

CIRMAP - Centre d'Innovation et de Recherche en Matériaux Polymères

Disciplines :

Chemistry

Author, co-author :

KARDAS, Sinan ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux ; Institute for Complex Molecular Systems, Eindhoven University of Technology-TU/e, P.O. Box 513, Eindhoven 5600 MB, The Netherlands

Fossépré, Mathieu; Laboratory 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

Lemaur, Vincent ; Université de Mons - UMONS > Faculté des Sciences > Service des Matériaux Polymères et Composites

Fernandes, Antony E ; Institute of Condensed Matter and Nanosciences, Bio- and Soft Matter, Université catholique de Louvain-UCLouvain, Louvain-la-Neuve B-1348, Belgium ; Certech, Rue Jules Bordet 45, Zone Industrielle C, Seneffe B-7180, Belgium

Glinel, Karine ; Institute of Condensed Matter and Nanosciences, Bio- and Soft Matter, Université catholique de Louvain-UCLouvain, Louvain-la-Neuve B-1348, Belgium

Jonas, Alain M ; Institute of Condensed Matter and Nanosciences, Bio- and Soft Matter, Université catholique de Louvain-UCLouvain, Louvain-la-Neuve B-1348, Belgium

SURIN, Mathieu ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux

Language :

English

Title :

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

Publication date :

24 May 2022

Journal title :

Journal of Chemical Information and Modeling

ISSN :

1549-9596

eISSN :

1549-960X

Publisher :

American Chemical Society (ACS), United States

Volume :

Issue :

Pages :

2761-2770

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00101

Research unit :

S817 - Chimie des matériaux nouveaux

Research institute :

R400 - Institut de Recherche en Science et Ingénierie des Matériaux
R150 - Institut de Recherche sur les Systèmes Complexes

Name of the research project :

3912 - PRECISION - Sequence-defined Polymers: Engineering Materials with Biological Precision - Fédération Wallonie Bruxelles

Funders :

Fonds Wetenschappelijk Onderzoek
Fonds De La Recherche Scientifique - FNRS

Available on ORBi UMONS :

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