Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge. - Caitlin C. Bannan; Kalistyn H. Burley; Michael Chiu; Michael R. Shirts; Michael K. Gilson; David L. Mobley (J. Comput. Aided Mol. Des., 2016)

SAMPL6 challenge results from a predictions based on a general Gaussian process model. - Caitlin C. Bannan; David L. Mobley; A. Geoffrey Skillman (J. Comput. Aided Mol. Des., 2018)

Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters. - Jordan N. Ehrman; Victoria T. Lim; Caitlin C. Bannan; Nam Thi; Daisy Y. Kyu; David L. Mobley (J. Comput. Aided Mol. Des., 2021)

Early Career Perspectives from Large Pharma, Software, and Start-up Companies. - Fiorella Ruggiu; Caitlin C. Bannan; Andrea N. Bootsma (J. Chem. Inf. Model., 2022)