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Protein Diffusion in the Membrane01:24

Protein Diffusion in the Membrane

Proteins show rotational as well as lateral diffusion across the membrane. The lateral diffusion of proteins was confirmed through the cell fusion experiment where mouse and human cells were fused, resulting in hybrid cells. When the human and mouse cells fused, the specific membrane proteins on human and mouse cells were marked with the red and green-fluorescent markers, respectively. Initially, the red and green fluorescence was located on the respective hemisphere of the cell. As time...

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pSpatiocyte: a high-performance simulator for intracellular reaction-diffusion systems.

Satya N V Arjunan1, Atsushi Miyauchi2, Kazunari Iwamoto3

  • 1RIKEN Center for Biosystems Dynamics Research, Suita, Osaka, Japan. satya@riken.jp.

BMC Bioinformatics
|January 31, 2020
PubMed
Summary

We developed pSpatiocyte, a parallelized reaction-diffusion simulator that significantly speeds up intracellular spatial simulations. This method enhances computational efficiency for modeling complex cellular processes.

Keywords:
Cell simulationHexagonal close-packed latticeMessage passing interfaceMitogen-activated protein kinaseMonte Carlo methodParticle reaction-diffusionparallelized Gillespie’s direct-method

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Area of Science:

  • Computational Biology
  • Biophysics
  • Cellular Modeling

Background:

  • Intracellular molecular distribution is crucial for cellular functions.
  • Microscopic simulators like Spatiocyte model diffusion-limited reactions and molecular crowding.
  • These simulations are computationally intensive, especially for large or crowded cellular environments.

Purpose of the Study:

  • To develop a high-performance, parallelized version of the Spatiocyte simulator, named pSpatiocyte.
  • To reduce the computational cost of simulating intracellular reaction-diffusion systems.

Main Methods:

  • Implemented parallelization schemes on a hexagonal close-packed (HCP) lattice.
  • Introduced a novel coordinate system for efficient HCP lattice voxel access.
  • Developed parallelized algorithms for event scheduling, unimolecular reactions (Gillespie's direct method), and diffusion/bimolecular reactions.

Main Results:

  • pSpatiocyte demonstrated high parallel efficiency (74%) and significant speedup (7686x) on large core counts.
  • Achieved at least 60% efficiency in weak scaling up to 663,552 cores.
  • Outperformed Smoldyn and ReaDDy by 45- and 55-fold, respectively, on a benchmark model.
  • Successfully simulated the MAPK signaling pathway's dual phosphorylation-dephosphorylation cycle.

Conclusions:

  • pSpatiocyte offers accurate, fast, and computationally advantageous simulations for intracellular reaction-diffusion systems.
  • The method significantly outperforms existing microscopic particle-based simulators.
  • Source code is publicly available for broader research application.