Simple Physical Model for the Estimation of Irreversible Dissociation Rates for Bimolecular Complexes.

ABSTRACT: In this article, we propose a simple method of estimating dissociation rates of bimolecular van der Waals complexes ("wells"), rooted in rigid body dynamics, requiring as input parameters only the bimolecular binding energy, together with the intermolecular equilibrium distance and moments of inertia of the complex. The classical equations of motion are solved for the intermolecular and rotational degrees of freedom in a coordinate system considering only the relative motion of the two molecules, thus bypassing the question of whether the energy of the complex is statistically distributed. Well-escaping trajectories are modeled from these equations, and the escape rate as a function of relative velocity and angular momentum is fitted to an empirical function, which is then integrated over

SUBMITTER: Franzon L 

PROVIDER: S-EPMC10364079 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature