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

Friday, July 31, 2015 - 9:50am - 10:30am
ARMS Room 1010
Guang Lin (Purdue University)
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.