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• W2588045673 abstract "Markov state models (MSMs) are a powerful framework for analyzing protein dynamics. MSMs require the decomposition of conformation space into states via clustering, which can be cross-validated when a prediction method is available for the clustering method. We present an algorithm for predicting cluster assignments of new data points with Ward's minimum variance method. We then show that clustering with Ward's method produces better or equivalent cross-validated MSMs for protein folding than other clustering algorithms." @default.
• W2588045673 created "2017-02-24" @default.
• W2588045673 creator A5032418986 @default.
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• W2588045673 date "2017-02-17" @default.
• W2588045673 modified "2023-09-24" @default.
• W2588045673 title "Ward Clustering Improves Cross-Validated Markov State Models of Protein Folding" @default.
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• W2588045673 doi "https://doi.org/10.1021/acs.jctc.6b01238" @default.
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