Optimal control of molecular dynamics using Markov state models

DOI10.1007/S10107-012-0547-6zbMATH Open1262.49036OpenAlexW2137522587MaRDI QIDQ715243FDOQ715243

Authors: Christof Schütte, Stefanie Winkelmann, Carsten Hartmann 

Publication date: 2 November 2012

Published in: Mathematical Programming. Series A. Series B (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10107-012-0547-6

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zbMATH Keywords

Hamilton-Jacobi-Bellman equationoptimal controlergodic controlmolecular dynamicsMarkov state models

Mathematics Subject Classification ID

Applications of continuous-time Markov processes on discrete state spaces (60J28) Discrete approximations in optimal control (49M25) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Cites Work

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Cited In (12)

• Optimal control of multiscale systems using reduced-order models
• Pseudospectral methods and iterative solvers for optimization problems from multiscale particle dynamics
• On a new class of score functions to estimate tail probabilities of some stochastic processes with adaptive multilevel splitting
• Control of classical regime molecular objectives -- applications of tracking and variations on the theme
• Approximative policy iteration for exit time feedback control problems driven by stochastic differential equations using tensor train format
• A sparse Markov chain approximation of LQ-type stochastic control problems.
• Optimal control for sampling the transition path process and estimating rates
• Optimal control of a coarse-grained model for protein dynamics
• Partial differential equations and stochastic methods in molecular dynamics
• Variational approach to rare event simulation using least-squares regression
• A Perturbative Approach to Control Variates in Molecular Dynamics
• Generative methods for sampling transition paths in molecular dynamics

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