Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. - Fiona L. Kearns; Phillip S. Hudson; Henry L. Woodcock; Stefan Boresch (J. Comput. Chem., 2017)

Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid. - Fiona L. Kearns; Carrie Robart; M. Trent Kemp; Sai Lakshmana Vankayala; Brette M. Chapin; Eric V. Anslyn; H. Lee Woodcock III; Joseph D. Larkin (J. Chem. Inf. Model., 2019)

CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol. - Sai Lakshmana Vankayala; Luke C. Warrensford; Amanda R. Pittman; Benjamin C. Pollard; Fiona L. Kearns; Joseph D. Larkin; H. Lee Woodcock III (J. Comput. Chem., 2022)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. - Abigail C. Dommer; Lorenzo Casalino; Fiona L. Kearns; Mia A. Rosenfeld; Nicholas Wauer; Surl-Hee Ahn; John Russo 003; A. Sofia F. Oliveira; Clare Morris; Anthony T. Bogetti; Anda Trifan; Alexander Brace; et al. (Int. J. High Perform. Comput. Appl., 2023)

Breaking Down the Bottlebrush: Atomically Detailed Structural Dynamics of Mucins. - Fiona L. Kearns; Mia A. Rosenfeld; Rommie E. Amaro (J. Chem. Inf. Model., 2024)

Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. - Jie Li 072; Oufan Zhang; Kunyang Sun; Yingze Wang; Xingyi Guan; Dorian Bagni; Mojtaba Haghighatlari; Fiona L. Kearns; Conor D. Parks; Rommie E. Amaro; Teresa Head-Gordon (J. Chem. Inf. Model., 2024)