Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
2025 Towards a robust approach to infer causality from molecular dynamics simulations.The Journal of Chemical Physics162, 244105
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Presents integral dynamic emergent constraints from linear response theory as a generalization of traditional ones, tested on MPI-ESM global warming simulations.
Applies causal inference to PCs from MD trajectories of two proteins to construct directed influence networks complementary to PCA and TICA.
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Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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A mathematical framework for dynamic emergent constraints in climate science
Presents integral dynamic emergent constraints from linear response theory as a generalization of traditional ones, tested on MPI-ESM global warming simulations.
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Investigating causality between principal components in protein dynamics
Applies causal inference to PCs from MD trajectories of two proteins to construct directed influence networks complementary to PCA and TICA.