Regensburg 2025 – scientific programme

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BP: Fachverband Biologische Physik

BP 32: Computational Biophysics II

BP 32.7: Talk

Friday, March 21, 2025, 11:00–11:15, H46

Understanding the impact of functionalized gold nanoparticles (AuNPs) on the lipid bilayer and interfacial water through atomistic molecular dynamics simulations — •Haifa Al Mamari, Srinivasa Varanasi, and Issam Ali — Sultan Qaboos University, Department of Physics

Functionalized gold nanoparticles (AuNPs) show promise as drug delivery systems due to their customizable size, shape, biocompatibility, and surface modifications. However, crossing cell membrane barriers is a challenge, requiring efficient penetration for effective drug delivery. Interfacial water and ions play a crucial role in the interaction between AuNPs and bilayers, making it essential to understand the structural and orientational effects on lipid bilayers. This study explores how nanoparticle surface charge and lipid chemistry impact AuNP-lipid bilayer interactions, focusing on anionic (carboxylate) and cationic (quaternary ammonium) AuNPs with zwitterionic (DPPC), anionic (DPPG), and cationic (DPTAP) bilayers using molecular dynamics simulations.Our analysis shows that AuNPs significantly alter bilayer properties, impacting the area per lipid, membrane thickness, acyl chain order, electrostatic potential, dipole alignment, and head and tail tilt angles. These changes enhance water dipole alignment and modify electrostatic potentials, depending on the nanoparticles surface charge. These insights emphasize AuNPs’ potential to reshape membrane properties, providing valuable guidance for nanoparticle-based therapeutic development.

Keywords: molecular dynamics; membrane, functionalized gold nanoparticle; lipid bilayer-nanoparticle interaction; Interfacial water