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马尔科夫模型建设的信息瓶方法

Dedi Wang1, Yunrui Qiu2,3, Eric R Beyerle4

  • 1Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States.

Journal of chemical theory and computation
|June 11, 2024
PubMed
概括

本研究介绍了状态预测信息瓶 (SPIB),用于从分子动力学模拟中构建马尔科夫状态模型 (MSM). SPIB提供了一种更准确,更易于解释的方法来分析蛋白质动力学和构建多分辨率模型.

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Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
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