相关论文: Rigorous derivation of Michaelis-Menten kinetics i…

By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…

We extend the energetic variational approach so it can be applied to a chemical reaction system with general mass action kinetics. Our approach starts with an energy-dissipation law. We show that the chemical equilibrium is determined by…

Diffusion-limited association reactions are ubiquitous in nature. They are particularly important for biological reactions, where the reaction rates are often determined by the diffusive transport of the molecules on two-dimensional…

Single enzyme chemotaxis is a phenomenon by which a non-equilibrium spatial distribution of an enzyme is created and maintained by concentration gradients of the substrate and product of the catalyzed reaction. These gradients can arise…

We develop a convergent reaction-drift-diffusion master equation (CRDDME) to facilitate the study of reaction processes in which spatial transport is influenced by drift due to one-body potential fields within general domain geometries. The…

A new kinetic model for multiphase flow was presented under the framework of the discrete Boltzmann method (DBM). Significantly different from the previous DBM, a bottom-up approach was adopted in this model. The effects of molecular size…

The reaction-diffusion master equation (RDME) is a lattice stochastic reaction-diffusion model that has been used to study spatially distributed cellular processes. The RDME is often interpreted as an approximation to spatially-continuous…

We introduce the Multi-Motion Discrete Diffusion Models (M2D2M), a novel approach for human motion generation from textual descriptions of multiple actions, utilizing the strengths of discrete diffusion models. This approach adeptly…

In recent years, kinetic equations have been used to model many social phenomena. A key feature of these models is that transition rate kernels involve Dirac delta functions, which capture sudden, discontinuous state changes. Here, we study…

We study the kinetics of bimolecular, catalytically-activated reactions (CARs) in d-dimensions. The elementary reaction act between reactants takes place only when these meet in the vicinity of a catalytic site; such sites are assumed to be…

Finite difference/element/volume methods of discretising PDEs impose a subgrid scale interpolation on the dynamics. In contrast, the holistic discretisation approach developed herein constructs a natural subgrid scale field adapted to the…

MD-GAN is a machine learning-based method that can evolve part of the system at any time step, accelerating the generation of molecular dynamics data. For the accurate prediction of MD-GAN, sufficient information on the dynamics of a part…

The conditions for the validity of the standard quasi-steady-state approximation in the Michaelis--Menten mechanism in a closed reaction vessel have been well studied, but much less so the conditions for the validity of this approximation…

A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD…

The reaction-diffusion master equation (RDME) is commonly used to model processes where both the spatial and stochastic nature of chemical reactions need to be considered. We show that the RDME in many cases is inconsistent with a…

The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying theories of chemical kinetics, which are transition state theory, collision…

In this article we deduce a mathematical model of Maxwell-Stefan type for a reactive mixture of polyatomic gases with a continuous structure of internal energy. The equations of the model are derived in the diffusive limit of a kinetic…

This paper deals with temporal enzyme distribution in the activation of biochemical pathways. Pathway activation arises when production of a certain biomolecule is required due to changing environmental conditions. Under the premise that…

This study addresses a longstanding question regarding the mathematical proof of chaotic behavior in kinetic differential equations. Following the numerous numerical and experimental results in the past 50 years, we introduce two formal…

The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of…