Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation Using a L1 Minimization with Basis Rotation Algorithm

By Guang Lin

Department of Mathematics, Purdue University, West Lafayette, IN

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Abstract

Biomolecules exhibit conformation fluctuations near equilibrium states, inducing uncertainty in various biological properties. We have developed a L1 minimization with basis rotation algorithm to quantify this uncertainty using a generalized polynomial chaos expansion on collective variables identified using the active subspace method. The method is demonstrated on solvation properties and shown to yield a more accurate response surface than standard sparse grid collocation methods. Our framework is generalizable and can be used to investigate uncertainty in numerous biomolecular properties.

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Researchers should cite this work as follows:

  • Guang Lin (2015), "Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation Using a L1 Minimization with Basis Rotation Algorithm," https://nanohub.org/resources/23284.

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1010 Armstrong, Purdue University, West Lafayette, IN

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