Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation

  title={Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation},
  author={Huan Lei and Xiu Yang and Bin Zheng and Guang Lin and Nathan A. Baker},
  journal={Multiscale modeling \& simulation : a SIAM interdisciplinary journal},
  volume={13 4},
  • H. LeiXiu Yang Nathan A. Baker
  • Published 24 August 2014
  • Computer Science
  • Multiscale modeling & simulation : a SIAM interdisciplinary journal
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… 

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