Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules.

ABSTRACT: Chemical equilibria of multimerizations in systems with small numbers of particles exhibit a behavior seemingly at odds with that observed macroscopically. In this paper, we apply the recently proposed expression of equilibrium constant for binding, which includes cross-correlations in reactants' concentrations, to write an equilibrium constant for the formation of clusters larger than two (e.g., trimer, tetramer, and pentamer) as series of two-body reactions. Results obtained by molecular dynamics simulations demonstrate that the value of this expression is constant for all concentrations and system sizes, as well as at an onset of a phase transition to an aggregated state, where densities in the system change discontinuously. In contrast, the value of the commonly utilized expression of

SUBMITTER: Zangi R 

PROVIDER: S-EPMC10369493 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature