### Abstract

A set of analytical and computational tools based on transition path theory (TPT) is proposed to analyze flows in complex networks. Specifically, TPT is used to study the statistical properties of the reactive trajectories by which transitions occur between specific groups of nodes on the network. Sampling tools are built upon the outputs of TPT that allow to generate these reactive trajectories directly, or even transition paths that travel from one group of nodes to the other without making any detour and carry the same probability current as the reactive trajectories. These objects permit to characterize the mechanism of the transitions, for example by quantifying the width of the tubes by which these transitions occur, the location and distribution of their dynamical bottlenecks, etc. These tools are applied to a network modeling the dynamics of the Lennard-Jones cluster with 38 atoms (LJ_{38}) and used to understand the mechanism by which this cluster rearranges itself between its two most likely states at various temperatures.

Original language | English (US) |
---|---|

Pages (from-to) | 427-454 |

Number of pages | 28 |

Journal | Journal of Statistical Physics |

Volume | 156 |

Issue number | 3 |

DOIs | |

State | Published - 2014 |

### Fingerprint

### Keywords

- Glassy dynamics
- Markov state models
- Protein folding
- Self-assembly
- Transition path theory

### ASJC Scopus subject areas

- Statistical and Nonlinear Physics
- Mathematical Physics

### Cite this

**Flows in Complex Networks : Theory, Algorithms, and Application to Lennard-Jones Cluster Rearrangement.** / Cameron, Maria; Vanden Eijnden, Eric.

Research output: Contribution to journal › Article

*Journal of Statistical Physics*, vol. 156, no. 3, pp. 427-454. https://doi.org/10.1007/s10955-014-0997-8

}

TY - JOUR

T1 - Flows in Complex Networks

T2 - Theory, Algorithms, and Application to Lennard-Jones Cluster Rearrangement

AU - Cameron, Maria

AU - Vanden Eijnden, Eric

PY - 2014

Y1 - 2014

N2 - A set of analytical and computational tools based on transition path theory (TPT) is proposed to analyze flows in complex networks. Specifically, TPT is used to study the statistical properties of the reactive trajectories by which transitions occur between specific groups of nodes on the network. Sampling tools are built upon the outputs of TPT that allow to generate these reactive trajectories directly, or even transition paths that travel from one group of nodes to the other without making any detour and carry the same probability current as the reactive trajectories. These objects permit to characterize the mechanism of the transitions, for example by quantifying the width of the tubes by which these transitions occur, the location and distribution of their dynamical bottlenecks, etc. These tools are applied to a network modeling the dynamics of the Lennard-Jones cluster with 38 atoms (LJ38) and used to understand the mechanism by which this cluster rearranges itself between its two most likely states at various temperatures.

AB - A set of analytical and computational tools based on transition path theory (TPT) is proposed to analyze flows in complex networks. Specifically, TPT is used to study the statistical properties of the reactive trajectories by which transitions occur between specific groups of nodes on the network. Sampling tools are built upon the outputs of TPT that allow to generate these reactive trajectories directly, or even transition paths that travel from one group of nodes to the other without making any detour and carry the same probability current as the reactive trajectories. These objects permit to characterize the mechanism of the transitions, for example by quantifying the width of the tubes by which these transitions occur, the location and distribution of their dynamical bottlenecks, etc. These tools are applied to a network modeling the dynamics of the Lennard-Jones cluster with 38 atoms (LJ38) and used to understand the mechanism by which this cluster rearranges itself between its two most likely states at various temperatures.

KW - Glassy dynamics

KW - Markov state models

KW - Protein folding

KW - Self-assembly

KW - Transition path theory

UR - http://www.scopus.com/inward/record.url?scp=84902373964&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84902373964&partnerID=8YFLogxK

U2 - 10.1007/s10955-014-0997-8

DO - 10.1007/s10955-014-0997-8

M3 - Article

AN - SCOPUS:84902373964

VL - 156

SP - 427

EP - 454

JO - Journal of Statistical Physics

JF - Journal of Statistical Physics

SN - 0022-4715

IS - 3

ER -