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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1010 Armstrong, Purdue University, West Lafayette, IN