ReaDDy--a software for particle-based reaction-diffusion dynamics in crowded cellular environments

PLoS One. 2013 Sep 11;8(9):e74261. doi: 10.1371/journal.pone.0074261. eCollection 2013.

Abstract

We introduce the software package ReaDDy for simulation of detailed spatiotemporal mechanisms of dynamical processes in the cell, based on reaction-diffusion dynamics with particle resolution. In contrast to other particle-based reaction kinetics programs, ReaDDy supports particle interaction potentials. This permits effects such as space exclusion, molecular crowding and aggregation to be modeled. The biomolecules simulated can be represented as a sphere, or as a more complex geometry such as a domain structure or polymer chain. ReaDDy bridges the gap between small-scale but highly detailed molecular dynamics or Brownian dynamics simulations and large-scale but little-detailed reaction kinetics simulations. ReaDDy has a modular design that enables the exchange of the computing core by efficient platform-specific implementations or dynamical models that are different from Brownian dynamics.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Calcium Channels / chemistry
  • Calcium Channels / metabolism
  • Diffusion
  • Humans
  • Kinetics
  • Models, Biological
  • Molecular Dynamics Simulation*
  • Particle Size
  • Retinal Rod Photoreceptor Cells / chemistry
  • Retinal Rod Photoreceptor Cells / metabolism
  • SNARE Proteins / chemistry
  • SNARE Proteins / metabolism
  • Software*
  • Synaptic Vesicles / chemistry
  • Synaptic Vesicles / metabolism
  • Vision, Ocular

Substances

  • Calcium Channels
  • SNARE Proteins

Grants and funding

This work was supported by Deutsche Forschungsgemeinschaft through SFB 740 (http://www.dfg.de/foerderung/programme/listen/projektdetails/index.jsp?id=25065445); Deutsche Forschungsgemeinschaft through SFB 958 (http://www.dfg.de/foerderung/programme/listen/projektdetails/index.jsp?id=184695641); and ERC starting grant “pcCell”. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.