Mesoscale simulations of membrane-tethered reactions to parameterize cell-scale models of signaling.

ABSTRACT: Biochemical interactions at membranes are the starting points for cell signaling networks. But bimolecular reaction kinetics are difficult to experimentally measure on 2-dimensional membranes and are usually measured in volumetric in vitro assays. Membrane tethering produces confinement and steric effects that will significantly impact binding rates in ways that are not readily estimated from volumetric measurements. Also, there are situations when 2D reactions do not conform to simple mass action kinetics. Here we show how highly coarse-grained molecular simulations using the SpringSaLaD software can be used to estimate membrane-tethered rate constants from experimentally determined volumetric kinetics. The approach is validated using an analytical solution for dimerization of bind

SUBMITTER: Peterson KJ 

PROVIDER: S-EPMC11643039 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature