Modified single sweep method for reconstructing free-energy landscapes

DOI10.1080/08927020903051598MaRDI QIDQ3401376zbMATH OpenOpenAlexFDO

Authors Michele Monteferrante, Sara Bonella, Simone Meloni, Giovanni Ciccotti

Publication date 29 January 2010

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020903051598

zbMATH Keywords

activated processesfree-energy reconstructionradial basis reconstructionsingle sweep methodsodium alanatesTAMD

Mathematics Subject Classification ID

Reaction effects in flows (76V05) Chemical kinetics in thermodynamics and heat transfer (80A30) Molecular physics (81V55) Statistical thermodynamics (82B30) Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45) Classical flows, reactions, etc. in chemistry (92E20)

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Cites work

• Error estimates and condition numbers for radial basis function interpolation
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• Markov Chains
• Statistical Mechanics of Fluid Mixtures

Cited in

(3)

• Analysing single-molecule trajectories to reconstruct free-energy landscapes of cyclic motor proteins
• Free energy reconstruction from steered dynamics without post-processing
• Reconstruction of pairwise interactions using energy-based models*

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