Enhanced diffusion through multivalency

Summary, in English

The diffusion of macromolecules, nanoparticles, viruses, and bacteria is essential for targeting hosts or cellular destinations. While these entities can bind to receptors and ligands on host surfaces, the impact of multiple binding sites—referred to as multivalency—on diffusion along strands or surfaces is poorly understood. Through numerical simulations, we have discovered a significant acceleration in diffusion for particles with increasing valency, while maintaining the same overall affinity to the host surface. This acceleration arises from the redistribution of the binding affinity of the particle across multiple binding ligands. As a result, particles that are immobilized when monovalent can achieve near-unrestricted diffusion upon becoming multivalent. Additionally, we demonstrate that the diffusion of multivalent particles with a rigid ligand distribution can be modulated by patterned host receptors. These findings provide insights into the complex diffusion mechanisms of multivalent particles and biological entities, and offer new strategies for designing advanced nanoparticle systems with tailored diffusion properties, thereby enhancing their effectiveness in applications such as drug delivery and diagnostics.

• Author: Ladislav Bartoš; Mikael Lund; Robert Vacha
• Department/s: Computational Chemistry; eSSENCE: The e-Science Collaboration
• Publishing year: 2024-12
• Language: English
• Pages: 179-185
• Publication/Series: Soft Matter
• Volume: 21
• Issue: 2
• Links: http://dx.doi.org/10.1039/d4sm00778f
• Document type: Journal article
• Publisher: Royal Society of Chemistry
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 1744-683X