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Title: Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

Abstract

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed

Authors:
 [1];  [1]
  1. Univ. of Delaware, Newark, DE (United States)
Publication Date:
Research Org.:
Univ. of Delaware, Newark, DE (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
OSTI Identifier:
1512929
Alternate Identifier(s):
OSTI ID: 1414491
Grant/Contract Number:  
SC0010549
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING

Citation Formats

Wang, Ting, and Plecháč, Petr. Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis. United States: N. p., 2017. Web. doi:10.1063/1.5017955.
Wang, Ting, & Plecháč, Petr. Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis. United States. https://doi.org/10.1063/1.5017955
Wang, Ting, and Plecháč, Petr. Thu . "Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis". United States. https://doi.org/10.1063/1.5017955. https://www.osti.gov/servlets/purl/1512929.
@article{osti_1512929,
title = {Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis},
author = {Wang, Ting and Plecháč, Petr},
abstractNote = {Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed},
doi = {10.1063/1.5017955},
journal = {Journal of Chemical Physics},
number = 23,
volume = 147,
place = {United States},
year = {Thu Dec 21 00:00:00 EST 2017},
month = {Thu Dec 21 00:00:00 EST 2017}
}

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Algorithm 1 Algorithm 1: Parallel replica algorithm.

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Works referenced in this record:

Stochastic dynamics and non-equilibrium thermodynamics of a bistable chemical system: the Schlögl model revisited
journal, December 2008

  • Vellela, Melissa; Qian, Hong
  • Journal of The Royal Society Interface, Vol. 6, Issue 39
  • DOI: 10.1098/rsif.2008.0476

A generalized parallel replica dynamics
journal, March 2015


Constructing the Energy Landscape for Genetic Switching System Driven by Intrinsic Noise
journal, February 2014


Separation of time-scales and model reduction for stochastic reaction networks
journal, April 2013

  • Kang, Hye-Won; Kurtz, Thomas G.
  • The Annals of Applied Probability, Vol. 23, Issue 2
  • DOI: 10.1214/12-aap841

Accelerated Sensitivity Analysis in High-Dimensional Stochastic Reaction Networks
journal, July 2015


State Space Truncation with Quantified Errors for Accurate Solutions to Discrete Chemical Master Equation
journal, April 2016


The parallel replica method for computing equilibrium averages of Markov chains
journal, January 2015


The finite state projection algorithm for the solution of the chemical master equation
journal, January 2006

  • Munsky, Brian; Khammash, Mustafa
  • The Journal of Chemical Physics, Vol. 124, Issue 4
  • DOI: 10.1063/1.2145882

Stochastic amplification and signaling in enzymatic futile cycles through noise-induced bistability with oscillations
journal, February 2005

  • Samoilov, M.; Plyasunov, S.; Arkin, A. P.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 7
  • DOI: 10.1073/pnas.0406841102

Efficient computation of parameter sensitivities of discrete stochastic chemical reaction networks
journal, January 2010

  • Rathinam, Muruhan; Sheppard, Patrick W.; Khammash, Mustafa
  • The Journal of Chemical Physics, Vol. 132, Issue 3
  • DOI: 10.1063/1.3280166

Detection of multistability, bifurcations, and hysteresis in a large class of biological positive-feedback systems
journal, February 2004

  • Angeli, David; Ferrell, James E.; Sontag, Eduardo D.
  • Proceedings of the National Academy of Sciences, Vol. 101, Issue 7
  • DOI: 10.1073/pnas.0308265100

Large fluctuations and optimal paths in chemical kinetics
journal, April 1994

  • Dykman, M. I.; Mori, Eugenia; Ross, John
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467139

A mathematical formalization of the parallel replica dynamics
journal, January 2012

  • Le Bris, Claude; Lelièvre, Tony; Luskin, Mitchell
  • Monte Carlo Methods and Applications, Vol. 18, Issue 2
  • DOI: 10.1515/mcma-2012-0003

A pathwise derivative approach to the computation of parameter sensitivities in discrete stochastic chemical systems
journal, January 2012

  • Sheppard, Patrick W.; Rathinam, Muruhan; Khammash, Mustafa
  • The Journal of Chemical Physics, Vol. 136, Issue 3
  • DOI: 10.1063/1.3677230

Efficient stochastic sensitivity analysis of discrete event systems
journal, February 2007


Path-Space Information Bounds for Uncertainty Quantification and Sensitivity Analysis of Stochastic Dynamics
journal, January 2016

  • Dupuis, Paul; Katsoulakis, Markos A.; Pantazis, Yannis
  • SIAM/ASA Journal on Uncertainty Quantification, Vol. 4, Issue 1
  • DOI: 10.1137/15m1025645

Exact stochastic simulation of coupled chemical reactions
journal, December 1977

  • Gillespie, Daniel T.
  • The Journal of Physical Chemistry, Vol. 81, Issue 25
  • DOI: 10.1021/j100540a008

Solutions of ordinary differential equations as limits of pure jump markov processes
journal, April 1970

  • Kurtz, Thomas G.
  • Journal of Applied Probability, Vol. 7, Issue 1
  • DOI: 10.2307/3212147

Stiffness in stochastic chemically reacting systems: The implicit tau-leaping method
journal, December 2003

  • Rathinam, Muruhan; Petzold, Linda R.; Cao, Yang
  • The Journal of Chemical Physics, Vol. 119, Issue 24
  • DOI: 10.1063/1.1627296

Accurate Chemical Master Equation Solution Using Multi-Finite Buffers
journal, January 2016

  • Cao, Youfang; Terebus, Anna; Liang, Jie
  • Multiscale Modeling & Simulation, Vol. 14, Issue 2
  • DOI: 10.1137/15m1034180

Construction of a genetic toggle switch in Escherichia coli
journal, January 2000

  • Gardner, Timothy S.; Cantor, Charles R.; Collins, James J.
  • Nature, Vol. 403, Issue 6767
  • DOI: 10.1038/35002131

Efficiency of the Girsanov Transformation Approach for Parametric Sensitivity Analysis of Stochastic Chemical Kinetics
journal, January 2016

  • Wang, Ting; Rathinam, Muruhan
  • SIAM/ASA Journal on Uncertainty Quantification, Vol. 4, Issue 1
  • DOI: 10.1137/140998111

An Efficient Finite Difference Method for Parameter Sensitivities of Continuous Time Markov Chains
journal, January 2012

  • Anderson, David F.
  • SIAM Journal on Numerical Analysis, Vol. 50, Issue 5
  • DOI: 10.1137/110849079

Determining the Stability of Genetic Switches: Explicitly Accounting for mRNA Noise
journal, June 2011


Noise-induced multistability in chemical systems: Discrete versus continuum modeling
journal, April 2015


A relative entropy rate method for path space sensitivity analysis of stationary complex stochastic dynamics
journal, February 2013

  • Pantazis, Yannis; Katsoulakis, Markos A.
  • The Journal of Chemical Physics, Vol. 138, Issue 5
  • DOI: 10.1063/1.4789612

Robust, bistable patterning of the dorsal surface of the Drosophila embryo
journal, July 2006

  • Umulis, D. M.; Serpe, M.; O'Connor, M. B.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 31
  • DOI: 10.1073/pnas.0510398103

Exponential sensitivity of noise-driven switching in genetic networks
journal, June 2008


The Parallel Replica Method for Simulating Long Trajectories of Markov Chains
journal, August 2014

  • Aristoff, D.; Lelievre, T.; Simpson, G.
  • Applied Mathematics Research eXpress
  • DOI: 10.1093/amrx/abu005

Large deviations for two-scale chemical kinetic processes
journal, January 2017


The geometric minimum action method: A least action principle on the space of curves
journal, January 2008

  • Heymann, Matthias; Vanden-Eijnden, Eric
  • Communications on Pure and Applied Mathematics, Vol. 61, Issue 8
  • DOI: 10.1002/cpa.20238

It’s a noisy business! Genetic regulation at the nanomolar scale
journal, February 1999


Robust, bistable patterning of the dorsal surface of the Drosophila embryo
journal, July 2006

  • Umulis, D. M.; Serpe, M.; O'Connor, M. B.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 31
  • DOI: 10.1073/pnas.0510398103

Accelerated Sensitivity Analysis in High-Dimensional Stochastic Reaction Networks
text, January 2014