Modeling and simulating chemical reactions

DJ Higham - SIAM review, 2008 - SIAM
Many students are familiar with the idea of modeling chemical reactions in terms of ordinary
differential equations. However, these deterministic reaction rate equations are really a …

Kinetic Diagram Analysis: A Python Library for Calculating Steady-State Observables of Biochemical Systems Analytically

NC Awtrey, O Beckstein - Journal of Chemical Theory and …, 2024 - ACS Publications
Kinetic diagrams are commonly used to represent biochemical systems in order to study
phenomena such as free energy transduction and ion selectivity. While numerical methods …

Simulation methods in systems biology

DT Gillespie - Formal Methods for Computational Systems Biology …, 2008 - Springer
This chapter reviews the theory of stochastic chemical kinetics and several simulation
methods that are based on that theory. An effort is made to delineate the logical connections …

A stochastic Fokker–Planck–Master model for diatomic rarefied gas flows

S Kim, E Jun - Journal of Computational Physics, 2024 - Elsevier
Abstract The direct simulation Monte Carlo (DSMC) method is widely used for numerical
solutions of the Boltzmann equation. However, the associated computational cost becomes …

The interplay of intrinsic and extrinsic bounded noises in biomolecular networks

G Caravagna, G Mauri, A d'Onofrio - PLoS One, 2013 - journals.plos.org
After being considered as a nuisance to be filtered out, it became recently clear that
biochemical noise plays a complex role, often fully functional, for a biomolecular network …

Model reconstruction for moment-based stochastic chemical kinetics

A Andreychenko, L Mikeev, V Wolf - ACM Transactions on Modeling and …, 2015 - dl.acm.org
Based on the theory of stochastic chemical kinetics, the inherent randomness of biochemical
reaction networks can be described by discrete-state continuous-time Markov chains …

A theoretical foundation for state-transition cohort models in health decision analysis

R Iskandar - PloS one, 2018 - journals.plos.org
Following its introduction over three decades ago, the cohort model has been used
extensively to model population trajectories over time in decision-analytic modeling studies …

Chemical Master Equation and Langevin regimes for a gene transcription model

R Khanin, DJ Higham - Theoretical Computer Science, 2008 - Elsevier
Gene transcription models must take account of intrinsic stochasticity. The Chemical Master
Equation framework is based on modelling assumptions that are highly appropriate for this …

Relating continuous and discrete PEPA models of signalling pathways

N Geisweiller, J Hillston, M Stenico - Theoretical Computer Science, 2008 - Elsevier
PEPA and its semantics have recently been extended to model biological systems. In order
to cope with massive quantities of processes (as is usually the case when considering …

Sparse grids and hybrid methods for the chemical master equation

M Hegland, A Hellander, P Lötstedt - BIT Numerical Mathematics, 2008 - Springer
The direct numerical solution of the chemical master equation (CME) is usually impossible
due to the high dimension of the computational domain. The standard method for solution of …