Multivalent Binding of a Ligand-Coated Particle: Role of Shape, Size, and Ligand Heterogeneity.

ABSTRACT: We utilize a multiscale modeling framework to study the effect of shape, size, and ligand composition on the efficacy of binding of a ligand-coated particle to a substrate functionalized with the target receptors. First, we show how molecular dynamics along with steered molecular dynamics calculations can be used to accurately parameterize the molecular-binding free energy and the effective spring constant for a receptor-ligand pair. We demonstrate this for two ligands that bind to the α₅β₁-domain of integrin. Next, we show how these effective potentials can be used to build computational models at the meso- and continuum-scales. These models incorporate the molecular nature of the receptor-ligand interactions and yet provide an inexpensive route to study the multival

SUBMITTER: McKenzie M 

PROVIDER: S-EPMC5937168 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature