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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Catalytic reaction dynamics in inhomogeneous networks
Akitomo Watanabe1, Kousuke Yakubo1
1Department of Applied Physics, Hokkaido University, Sapporo 060-8628, Japan.
Catalytic reaction networks (CRNs) exhibit self-organized criticality (SOC). Network structure inhomogeneities do not alter SOC universality class, but catalytic functionality variations do, impacting reaction dynamics.
Area of Science:
- Biochemistry
- Complex Systems
- Network Science
Background:
- Biochemical reactions in cells are modeled as catalytic reaction networks (CRNs).
- Homogeneous random-graph CRNs exhibit self-organized criticality (SOC) with power-law avalanche-size distributions.
- Real-world metabolic networks possess significant structural inhomogeneities.
Purpose of the Study:
- To investigate the impact of structural and functional inhomogeneities on the universality class of SOC in CRNs.
- To determine how features of real-world metabolic networks influence catalytic reaction dynamics.
Main Methods:
- Numerical simulations of CRNs with varying degrees of structural inhomogeneity (scale-free, community structures, degree correlations).
- Analysis of CRNs with inhomogeneous catalytic functionality, varying the distribution of catalyzed reaction paths per species.
- Comparison of avalanche-size distributions to assess changes in the SOC universality class.
Main Results:
- SOC universality class remains robust against structural inhomogeneities like scale-free properties, community structures, and degree correlations.
- Inhomogeneous catalytic functionality significantly alters the SOC universality class.
- The degree of inhomogeneity in catalytic functionality, specifically the distribution of reaction paths per species, dictates the SOC universality class.
Conclusions:
- Structural complexity in metabolic networks does not disrupt the fundamental self-organized criticality dynamics.
- Catalytic functionality is a critical factor determining the SOC behavior in complex biochemical networks.
- Understanding catalytic functionality distribution is key to predicting reaction dynamics in biological systems.
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