Orchestral: a lightweight framework for parallel simulations of cell-cell communication

Abstract: We develop a modeling and simulation framework capable of massively parallel simulation of multicellular systems with spatially resolved stochastic kinetics in individual cells. By the use of operator-splitting we decouple the simulation of reaction-diffusion kinetics inside the cells from the simulation of molecular cell-cell interactions occurring on the boundaries between cells. This decoupling leverages the inherent scale separation in the underlying model to enable highly horizontally scalable parallel simulation, suitable for simulation on heterogeneous, distributed computing infrastructures such as public and private clouds. Thanks to its modular structure, our frameworks makes it possible to couple just any existing single-cell simulation software together with any cell signaling simulator. We exemplify the flexibility and scalability of the framework by using the popular single-cell simulation software eGFRD to construct and simulate a multicellular model of Notch-Delta signaling over OpenStack cloud infrastructure provided by the SNIC Science Cloud.