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• W1980055293 startingPage "064107" @default.
• W1980055293 abstract "An efficient method is proposed for building Markov models with discrete states able to accurately describe the slow relaxation of a complex system with two stable conformations. First, the reaction pathway described by a set of collective variables between the two stable states is determined using the string method with swarms of trajectories. Then, short trajectories are initiated at different points along this pathway to build the state-to-state transition probability matrix. It is shown, using a model system, how this strategy makes it possible to use trajectories that are significantly shorter than the slowest relaxation time to efficiently build a reliable and accurate Markov model. Extensions of the method to multiple pathways, as well as some common pitfalls arising from poorly relaxed paths or an inappropriate choice of collective variables, are illustrated and discussed." @default.
• W1980055293 created "2016-06-24" @default.
• W1980055293 creator A5011596226 @default.
• W1980055293 creator A5076110000 @default.
• W1980055293 date "2008-08-14" @default.
• W1980055293 modified "2023-10-16" @default.
• W1980055293 title "Building Markov state models along pathways to determine free energies and rates of transitions" @default.
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• W1980055293 doi "https://doi.org/10.1063/1.2959573" @default.
• W1980055293 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2674374" @default.
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• W1980055293 hasPublicationYear "2008" @default.
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