ReaDDy 2: Fast and flexible software framework for interacting-particle reaction dynamics

PLoS Comput Biol. 2019 Feb 28;15(2):e1006830. doi: 10.1371/journal.pcbi.1006830. eCollection 2019 Feb.

Abstract

Interacting-particle reaction dynamics (iPRD) combines the simulation of dynamical trajectories of interacting particles as in molecular dynamics (MD) simulations with reaction kinetics, in which particles appear, disappear, or change their type and interactions based on a set of reaction rules. This combination facilitates the simulation of reaction kinetics in crowded environments, involving complex molecular geometries such as polymers, and employing complex reaction mechanisms such as breaking and fusion of polymers. iPRD simulations are ideal to simulate the detailed spatiotemporal reaction mechanism in complex and dense environments, such as in signalling processes at cellular membranes, or in nano- to microscale chemical reactors. Here we introduce the iPRD software ReaDDy 2, which provides a Python interface in which the simulation environment, particle interactions and reaction rules can be conveniently defined and the simulation can be run, stored and analyzed. A C++ interface is available to enable deeper and more flexible interactions with the framework. The main computational work of ReaDDy 2 is done in hardware-specific simulation kernels. While the version introduced here provides single- and multi-threading CPU kernels, the architecture is ready to implement GPU and multi-node kernels. We demonstrate the efficiency and validity of ReaDDy 2 using several benchmark examples. ReaDDy 2 is available at the https://readdy.github.io/ website.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Computational Biology / methods*
  • Computer Simulation
  • Diffusion
  • Kinetics*
  • Models, Biological
  • Molecular Dynamics Simulation / statistics & numerical data*
  • Software

Grants and funding

We gratefully acknowledge funding from Deutsche Forschungsgemeinschaft (SFB 958 / Project A04, TRR 186 / Project A12, SFB 1114 / Project C03, SFB 740 / Project D7), Einstein Foundation Berlin (ECMath Project CH17) and European Research Council (ERC CoG 772230 “ScaleCell”). The authors are grateful to the Center for Theoretical Biological Physics (CTBP, supported by NSF PHY-1427654) at Rice University for hosting their sabbatical visit, during which part of this work was performed. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.