PCASSO: A fast and efficient Cα-based method for accurately assigning protein secondary structure elements. - Sean M. Law; Aaron T. Frank; Charles L. Brooks III (J. Comput. Chem., 2014)

Can Holo NMR Chemical Shifts be Directly Used to Resolve RNA-Ligand Poses? - Aaron T. Frank (J. Chem. Inf. Model., 2016)

A rapid solvent accessible surface area estimator for coarse grained molecular simulations. - Shuai Wei; Charles L. Brooks III; Aaron T. Frank (J. Comput. Chem., 2017)

PyShifts: A PyMOL Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles. - Jingru Xie; Kexin Zhang; Aaron T. Frank (J. Chem. Inf. Model., 2020)

Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking. - Ziqiao Xu; Orrette R. Wauchope; Aaron T. Frank (J. Chem. Inf. Model., 2021)

CS-Annotate: A Tool for Using NMR Chemical Shifts to Annotate RNA Structure. - Kexin Zhang; Kyrillos Abdallah; Pujan Ajmera; Kyle Finos; Andrew Looka; Joseph Mekhael; Aaron T. Frank (J. Chem. Inf. Model., 2021)

Experiences with managing data parallel computational workflows for High-throughput Fragment Molecular Orbital (FMO) Calculations. - Dimuthu Wannipurage; Indrajit Deb; Eroma Abeysinghe; Sudhakar Pamidighantam; Suresh Marru; Marlon E. Pierce; Aaron T. Frank (CoRR, 2022)