2020/07/12 by Leonid Rubinovich, Rubinovich, Leonid, M. Polak +2
Biochemistry, Genetics and Molecular Biology · Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Gene Regulatory Network Analysis #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.2007.05978
arxiv created 2020/07/12 · openalex publication_date 2020/07/12 · arxiv updated 2020/07/14 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28
This study reveals that Equilibrium Constant Differential Equations (ECDE) for nanoconfined reactions derived recently in the frameworks of statistical mechanics are useful in modeling stochastic chemical kinetics. It is assumed and verified that if the transient value of the nano-reaction quotient is treated as being an equilibrium constant, the corresponding equilibrium reaction extent and its fluctuations (the variance function) coincide with the respective transient values. The ECDE-computed variance function facilitates the solution of the stochastic kinetics equations (SKE), as is demonstrated for a stoichiometric exchange reaction. The results obtained by this original methodology are in full agreement with those provided by the chemical master equations. Contrary to the commonly used approaches based on the latter and the Gillespie algorithm, which need a lot of computer memory and are time-consuming, the proposed SKE-ECDE method requires to solve only the ECDE and a single stochastic kinetics differential equation.