Valency of ligand-receptor binding from pair potentials
File(s)
Author(s)
Morton, William
Vácha, Robert
Angioletti-Uberti, Stefano
Type
Journal Article
Abstract
Coarse grained molecular dynamics simulations have been crucial for investigating the dynamics of nanoparticle uptake by cell membranes via ligand-receptor interactions. These models have enabled researchers to evaluate the effects of nanoparticle size, shape, and ligand distribution on cellular uptake. However, when pair potentials are used to represent ligand-receptor interactions, the number of receptors interacting with one ligand, valency, may vary. We demonstrate that the curvature of a nanoparticle, strength of ligand-receptor interactions, and ligand or receptor concentration change the valency, ranging from 3.4 to 5.1 in this study. Such a change in valency can create inaccurate comparisons between nanoparticles or even result in the uptake of smaller nanoparticles than would be expected. To rectify this inconsistency, we propose the adoption of a model based on bond formation and use it to determine the extent to which previous studies may have been affected. This work recommends avoiding pair potentials for modeling ligand-receptor interactions to ensure methodological consistency in nanoparticle studies.
Date Issued
2024-04-09
Date Acceptance
2024-03-11
Citation
Journal of Chemical Theory and Computation, 2024, 20 (7), pp.2901-2907
ISSN
1549-9618
Publisher
American Chemical Society
Start Page
2901
End Page
2907
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
20
Issue
7
Copyright Statement
Copyright © 2024 The Authors. Published by American Chemical Society. This publication is licensed under
CC-BY 4.0.
CC-BY 4.0.
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/38516954
Subjects
Cell Membrane
Ligands
Molecular Dynamics Simulation
Nanoparticles
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2024-03-22