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Steinegger, K.M.* ; Allmendinger, L.* ; Sturm, S.* ; Sieber-Schäfer, F.* ; Kromer, A.P.E.* ; Muller-Caspary, K.* ; Winkeljann, B.* ; Merkel, O.M.

Molecular dynamics simulations elucidate the molecular organization of poly(beta-amino ester) based polyplexes for siRNA delivery.

Nano Lett. 24, 15683-15692 (2024)

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Cationic polymers are known to efficiently deliver nucleic acids to target cells by encapsulating the cargo into nanoparticles. However, the molecular organization of these nanoparticles is often not fully explored. Yet, this information is crucial to understand complex particle systems and the role influencing factors play at later stages of drug development. Coarse-grained molecular dynamics (CG-MD) enables modeling of systems that are the size of real nanoparticles, providing meaningful insights into molecular interactions between polymers and nucleic acids. Herein, the particle assembly of variations of an amphiphilic poly(beta-amino ester) (PBAE) with siRNA was simulated to investigate the influence of factors such as polymer lipophilicity and buffer conditions on the nanoparticle structure. Simulations were validated by wet lab methods including nuclear magnetic resonance (NMR) and align well with experimental findings. Therefore, this work emphasizes that CG-MD simulations can provide underlying explanations of experimentally observed nanoparticle properties by visualizing the nanoscale structure of polyplexes.

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Publication type Article: Journal article

Document type Scientific Article

Corresponding Author

Keywords Martini 3 ; Rna Interference ; Polymers ; Polyplex; Enhanced Gene Delivery; In-vitro; Nanoparticles; Transfection; Spermine; Nmr

ISSN (print) / ISBN 1530-6984

e-ISSN 1530-6992

Journal Nano Letters

Quellenangaben Volume: 24, Issue: 49, Pages: 15683-15692

Publisher American Chemical Society (ACS)

Publishing Place 1155 16th St, Nw, Washington, Dc 20036 Usa

Non-patent literature Publications

Reviewing status Peer reviewed

Institute(s) Lung Health and Immunity (LHI)

Grants Leibnitz Supercomputing Centre
European Research Council
HORIZON EUROPE European Research Council