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• W80351511 endingPage "1353" @default.
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• W80351511 abstract "Biomolecules exhibit conformational fluctuations near equilibrium states, inducing uncertainty in various biological properties in a dynamic way. We have developed a general method to quantify the uncertainty of target properties induced by conformational fluctuations. Using a generalized polynomial chaos (gPC) expansion, we construct a surrogate model of the target property with respect to varying conformational states. To alleviate the high dimensionality of the corresponding stochastic space, we propose a method to increase the sparsity of the gPC expansion by defining a set of conformational “active space” random variables. With the increased sparsity, we employ the compressive sensing method to accurately construct the surrogate model. We demonstrate the performance of the surrogate model by evaluating fluctuation-induced uncertainty in solvent-accessible surface area for the bovine trypsin inhibitor protein system and show that the new approach offers more accurate statistical information than standard Monte Carlo approaches. Furthermore, the constructed surrogate model also enables us to directly evaluate the target property under various conformational states, yielding a more accurate response surface than standard sparse grid collocation methods. In particular, the new method provides higher accuracy in high-dimensional systems, such as biomolecules, where sparse grid performance is limited by the accuracy of the computed quantity of interest. Our new framework is generalizable and can be used to investigate the uncertainty of a wide variety of target properties in biomolecular systems." @default.
• W80351511 created "2016-06-24" @default.
• W80351511 creator A5036476165 @default.
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• W80351511 date "2015-10-01" @default.
• W80351511 modified "2023-09-24" @default.
• W80351511 title "Constructing Surrogate Models of Complex Systems with Enhanced Sparsity" @default.
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• W80351511 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4707684" @default.
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