2026-10-13T09:08:58Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33871499 2026-09-17T05:06:32Z category_1 category_4 category_915 category_7 category_21 category_873 category_61 category_132 category_135 portal_63 item_type_2 month_year_09_2026

Deciphering Supramolecular Nucleopeptide-Based Hydrogel Formation through Unique Combination of NMR Methods and Molecular Dynamics Simulations Corentin Boulogne (25001744) Jeremy Morere (12838488) Noée Sigalas (25001747) Paul Hoschtettler (15569173) Emmanuelle Bignon (3114651) Marie-Christine Averlant-Petit (1931929) Loïc Stefan (15569176) Sabine Bouguet-Bonnet (1357944) Carole Gardiennet (2425417) Biophysics Biochemistry Physical Sciences not elsewhere classified Medicine Biotechnology Chemical Sciences not elsewhere classified Developmental Biology Infectious Diseases Computational Biology remains challenging due provide key insights nuclear magnetic resonance meet specific requirements initial oligomerization steps gaining valuable insights enhanced versatility compared deciphering supramolecular nucleopeptide complex mechanisms driving various noncovalent interactions highly hydrated materials dynamical changes occurring dimensional gel network based hydrogel formation materials requires intermolecular interactions gel transition dynamical parameters work focuses wide range unique combination thorough understanding spectroscopy emerges simulations corroborate shedding light scale organization rational optimization purely peptide powerful technique molecular dynamics macroscopic properties inherent nature gelation process field cycling experimental findings deuterated solvents based hydrogels anisotropic phases Nucleopeptide-based hydrogels are attracting growing interest owing to their biocompatibility and wide range of applications, particularly in biotechnology. Their enhanced versatility compared to purely peptide-based systems enables fine-tuning of macroscopic properties to meet specific requirements. However, rational optimization of these materials requires a thorough understanding of their atomic-scale organization, which remains challenging due to the inherent nature of these amorphous, soft, and highly hydrated materials. In this context, nuclear magnetic resonance (NMR) spectroscopy emerges as a powerful technique for gaining valuable insights into both the isotropic and anisotropic phases of the samples. This work focuses on developing a unique combination of NMR methodologies to characterize the structural and dynamical parameters of these hydrogels. Fast-field cycling (FFC) NMR relaxometry is employed to probe the dynamical changes occurring during the gelation process and to elucidate the complex mechanisms driving the liquid-to-gel transition. Furthermore, solid-state NMR (ssNMR) experiments, performed on samples in protonated and deuterated solvents, provide key insights into the intermolecular interactions that structure the three-dimensional gel network. Molecular dynamics (MD) simulations corroborate these experimental findings and assess the stability and prevalence of various noncovalent interactions, while shedding light on the role of Watson–Crick pairing during the initial oligomerization steps. 2026-09-17T00:00:00Z Dataset Media 10.1021/acs.jpcb.6c03854.s001 https://figshare.com/articles/media/Deciphering_Supramolecular_Nucleopeptide-Based_Hydrogel_Formation_through_Unique_Combination_of_NMR_Methods_and_Molecular_Dynamics_Simulations/33871499 CC BY-NC 4.0