A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

DOI10.1137/17M1146403zbMath1401.60139OpenAlexW2804719001MaRDI QIDQ4689160

Péter Koltai, Christof Schütte

Publication date: 15 October 2018

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/17m1146403

zbMATH Keywords

metastabilityMarkov state modelnonequilibrium molecular dynamicsnonstationary forcingtwo-time scale master equation

Mathematics Subject Classification ID

Applications of Markov chains and discrete-time Markov processes on general state spaces (social mobility, learning theory, industrial processes, etc.) (60J20) Diffusion processes (60J60) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Multiple scale methods for ordinary differential equations (34E13)

Related Items (1)

Optimal Reaction Coordinates: Variational Characterization and Sparse Computation

Cites Work

• Unnamed Item
• A structure-preserving numerical discretization of reversible diffusions
• Multiple time scale dynamics
• Data-driven model reduction and transfer operator approximation
• Singular perturbation theory. Mathematical and analytical techniques with applications to engineering. With a foreword by Alan Jeffrey
• Robust Perron cluster analysis in conformation dynamics
• Multiple scale and singular perturbation methods
• Optimizing the stable behavior of parameter-dependent dynamical systems -- maximal domains of attraction, minimal absorption times
• Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise.
• On the Approximation Quality of Markov State Models
• Singular Perturbation of Autonomous Linear Systems
• Renormalization Group Theory for Global Asymptotic Analysis
• Finite Volume Methods for Hyperbolic Problems
• Constructing the equilibrium ensemble of folding pathways from short off-equilibrium simulations
• Estimating Long-Term Behavior of Flows without Trajectory Integration: The Infinitesimal Generator Approach
• Multiscale Methods
• A Non-linear Singular Perturbation Problem Arising in the Study of Chemical Flow Reactors
• On a Boundary Value Problem for a Nonlinear Differential Equation with a Small Parameter
• Two-Variable Expansions and Singluar Perturbation Problems

This page was built for publication: A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics