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This article addresses reaction networks in which spatial and stochastic effects are of crucial importance. For such systems, particle-based models allow us to describe all microscopic details with high accuracy. However, they suffer from…

A version of the time-parallel algorithm parareal is analyzed and applied to stochastic models in chemical kinetics. A fast predictor at the macroscopic scale (evaluated in serial) is available in the form of the usual reaction rate…

Numerical Analysis · Mathematics 2009-09-16 Stefan Engblom

We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…

Materials Science · Physics 2011-10-18 Pratyush Tiwary , Axel van de Walle

In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…

Computational Engineering, Finance, and Science · Computer Science 2016-09-14 Omar Richardson

The macroscopic behavior of dissipative stochastic partial differential equations usually can be described by a finite dimensional system. This article proves that a macroscopic reduced model may be constructed for stochastic…

Mathematical Physics · Physics 2008-12-11 Wei Wang , A. J. Roberts

Information delivery using chemical molecules is an integral part of biology at multiple distance scales and has attracted recent interest in bioengineering and communication theory. Potential applications include cooperative networks with…

Information Theory · Computer Science 2017-09-05 Yansha Deng , Adam Noel , Weisi Guo , Arumugam Nallanathan , Maged Elkashlan

We develop a mesoscopic modeling framework for diffusion in a crowded environment, particularly targeting applications in the modeling of living cells. Through homogenization techniques we effectively coarse-grain a detailed microscopic…

Subcellular Processes · Quantitative Biology 2018-09-19 Stefan Engblom , Per Lötstedt , Lina Meinecke

Simulation of stochastic spatially-extended systems is a challenging problem. The fundamental quantities in these models are individual entities such as molecules, cells, or animals, which move and react in a random manner. In big systems,…

Quantitative Methods · Quantitative Biology 2024-09-24 Tomás Alarcón , Natalia Briñas-Pascual , Juan Calvo , Pilar Guerrero , Daria Stepanova

Data transmission rate in molecular communication systems can be improved by using multiple transmitters and receivers. In molecular multiple-input multiple-output (MIMO) systems which use only single type of molecules, the performance at…

Information Theory · Computer Science 2019-04-23 Nithin V. Sabu , Neeraj Varshney , Abhishek K. Gupta

Dynamical systems theory provides powerful methods to extract effective macroscopic dynamics from complex systems with slow modes and fast modes. Here we derive and theoretically support a macroscopic, spatially discrete, model for a class…

Analysis of PDEs · Mathematics 2010-03-12 Wei Wang , A. J. Roberts

The multi-level method for discrete state systems, first introduced by Anderson and Higham [Multiscale Model. Simul. 10:146--179, 2012], is a highly efficient simulation technique that can be used to elucidate statistical characteristics of…

Quantitative Methods · Quantitative Biology 2016-09-06 Christopher Lester , Ruth E. Baker , Michael B. Giles , Christian A. Yates

The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…

Fluid Dynamics · Physics 2009-11-13 G. De Fabritiis , R. Delgado-Buscalioni , P. V. Coveney

In this paper, we present an analytical model for the diffusive molecular communication (MC) system with a reversible adsorption receiver in a fluid environment. The widely used concentration shift keying (CSK) is considered for modulation.…

Emerging Technologies · Computer Science 2016-06-23 Yansha Deng , Adam Noel , Maged Elkashlan , Arumugam Nallanathan , Karen C. Cheung

Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…

Computational Physics · Physics 2020-12-25 Wujie Wang , Simon Axelrod , Rafael Gómez-Bombarelli

Stochastic models of reaction-diffusion systems are important for the study of biochemical reaction networks where species are present in low copy numbers or if reactions are highly diffusion limited. In living cells many such systems…

Numerical Analysis · Mathematics 2015-06-15 Stefan Hellander

In diffusion-based molecular communication, information is transferred from a transmitter to a receiver using molecular carriers. The low achievable data rate is the main disadvantage of diffusion-based molecular over radio-based…

Emerging Technologies · Computer Science 2018-09-18 Tayyebeh Jahani-Nezhad , Foroogh S. Tabataba

Molecular communication (MC) is a new communication engineering paradigm where molecules are employed as information carriers. MC systems are expected to enable new revolutionary applications such as sensing of target substances in…

Emerging Technologies · Computer Science 2018-12-14 Vahid Jamali , Arman Ahmadzadeh , Wayan Wicke , Adam Noel , Robert Schober

We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single "partitioned leaping" algorithmic…

Chemical Physics · Physics 2009-11-11 Leonard A. Harris , Paulette Clancy

In the past few decades, the development of fluorescent technologies and microscopic techniques has greatly improved scientists' ability to observe real-time single-cell activities. In this paper, we consider the filtering problem associate…

Quantitative Methods · Quantitative Biology 2022-07-27 Zhou Fang , Ankit Gupta , Mustafa Khammash

We present a multiscale approach to model diffusion in a crowded environment and its effect on the reaction rates. Diffusion in biological systems is often modeled by a discrete space jump process in order to capture the inherent noise of…

Subcellular Processes · Quantitative Biology 2016-03-18 Lina Meinecke