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Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…

Chemical Physics · Physics 2025-04-10 Ofir Blumer , Barak Hirshberg

Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…

Chemical Physics · Physics 2022-06-10 Maarten Konings , Benjamin Desrousseaux , François Lique , Jérôme Loreau

This report proposes a novel framework for a rigorous robustness analysis of stochastic biochemical systems. The technique is based on probabilistic model checking. We adapt the general definition of robustness introduced by Kitano to the…

Numerical Analysis · Computer Science 2013-10-18 Lubos Brim , Milan Ceska , Sven Drazan , David Safranek

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…

Chemical Physics · Physics 2018-06-13 Yong Wang , Omar Valsson , Pratyush Tiwary , Michele Parrinello , Kresten Lindorff-Larsen

This paper develops some basic principles to study autocatalytic networks and exploit their structural properties in order to characterize their inherent fundamental limits and tradeoffs. In a dynamical system with autocatalytic structure,…

Systems and Control · Computer Science 2017-06-30 Milad Siami , Nader Motee , Gentian Buzi , Bassam Bamieh , Mustafa Khammash , John C. Doyle

Autocatalysis underlies the ability of chemical and biochemical systems to replicate. Recently, Blokhuis et al. gave a stoechiometric definition of autocatalysis for reaction networks, stating the existence of a combination of reactions…

Molecular Networks · Quantitative Biology 2022-01-25 Jeremie Unterberger , Philippe Nghe

A coupled system of nonlinear mixed-type equations modeling early stages of angiogenesis is analyzed in a bounded domain. The system consists of stochastic differential equations describing the movement of the positions of the tip and stalk…

Analysis of PDEs · Mathematics 2022-06-24 Markus Fellner , Ansgar Jüngel

The ability to represent intracellular biochemical dynamics via deterministic and stochastic modelling is one of the crucial components to move biological sciences in the observe-predict-control-design knowledge ladder. Compared to the…

Quantitative Methods · Quantitative Biology 2013-03-14 Michał Włodarczyk , Tomasz Lipniacki , Michał Komorowski

The concept of (auto)catalytic systems has become a cornerstone in understanding evolutionary processes in various fields. The common ground is the observation that for the production of new species/goods/ideas/elements etc. the…

Populations and Evolution · Quantitative Biology 2009-11-13 Rudolf Hanel , Peter Klimek , Stefan Thurner

Autocatalysis underlies the ability of chemical and biochemical systems to replicate. Autocatalysis was recently defined stoichiometrically for reaction networks; five types of minimal autocatalytic networks, termed autocatalytic cores were…

Molecular Networks · Quantitative Biology 2025-07-22 Praneet Nandan , Philippe Nghe , Jeremie Unterberger

Anderson, Craciun, and Kurtz have proved that a stochastically modelled chemical reaction system with mass-action kinetics admits a stationary distribution when the deterministic model of the same system with mass-action kinetics admits an…

Mathematical Physics · Physics 2017-08-22 John C. Baez , Brendan Fong

Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…

Molecular Networks · Quantitative Biology 2018-11-07 Vo Hong Thanh , Roberto Zunino , Corrado Priami

We consider the modeling of the dynamics of the chemostat at its very source. The chemostat is classically represented as a system of ordinary differential equations. Our goal is to establish a stochastic model that is valid at the scale…

Quantitative Methods · Quantitative Biology 2011-07-07 Fabien Campillo , Marc Joannides , Irène Larramendy

The problem of metastability for a stochastic dynamics with a parallel updating rule is addressed in the Freidlin--Wentzel regime, namely, finite volume, small magnetic field, and small temperature. The model is characterized by the…

Statistical Mechanics · Physics 2015-05-13 Emilio N. M. Cirillo , Cristian Spitoni , Francesca R. Nardi

Finding reduced models of spatially-distributed chemical reaction networks requires an estimation of which effective dynamics are relevant. We propose a machine learning approach to this coarse graining problem, where a maximum entropy…

Biological Physics · Physics 2018-08-15 Oliver K. Ernst , Thomas Bartol , Terrence Sejnowski , Eric Mjolsness

In this paper, we investigate a generalised model of $N$ particles undergoing second-order non-local interactions on a lattice. Our results have applications across many research areas, including the modelling of migration, information…

Quantitative Methods · Quantitative Biology 2023-01-20 Andrei Sontag , Tim Rogers , Christian A. Yates

A stochastic reaction-diffusion model is studied on a networked support. In each patch of the network two species are assumed to interact following a non-normal reaction scheme. When the interaction unit is replicated on a directed linear…

We study the large deviations of additive quantities, such as energy or current, in stochastic processes with intermittent reset. Via a mapping from a discrete-time reset process to the Poland-Scheraga model for DNA denaturation, we derive…

Statistical Mechanics · Physics 2017-02-09 Rosemary J. Harris , Hugo Touchette

We characterize the identified sets of a wide range of stochastic choice models, including random utility, various models of boundedly-rational behavior, and dynamic discrete choice. In each of these settings, we show two distributions over…

Theoretical Economics · Economics 2026-02-24 Peter Caradonna , Christopher Turansick

Autocatalytic sets are sets of entities that mutually catalyse each other's production through chemical reactions from a basic food source. Recently, the reflexively autocatalytic and food generated theory has introduced a formal definition…

Adaptation and Self-Organizing Systems · Physics 2020-09-15 Alessandro Ravoni