Selected Publications

2016 to present (Click here to access a complete list of our publications):

  • Navigating Chemical Space By Interfacing Generative Artificial Intelligence and Molecular Docking, Xu Z, Wauchope O, Frank AT, J. Chem. Inf. Model. (Accepted)

  • Probabilistic Modeling of RNA Ensembles Using NMR Chemical Shifts, Zhang K, Frank AT, J. Phys. Chem. B, (in press).(link)

  • Quantum Mechanics Helps Uncover Atypical Recognition Features in the FMN Riboswitch, Deb I, Wong H, Tacubao C, and Frank ATJ. Phys. Chem. B, (in press).(link)

  • Mining For Ligandable Cavities in RNA, Xie J, and Frank AT, ACS Med. Chem. Lett., (in press).(link)

  • RNA Ensembles From Solvent Accessibility Data: Application to the SAM-I Riboswitch Aptamer Domain, Xie J, and Frank AT, J. Phys. Chem. B, 2021 April; 125: 3486-3493.(link)

  • CS-Annotate: A Tool for Using NMR Chemical Shifts to Annotate RNA Structure, Zhang K, Abdallah K, Ajmera P, Finos K, Looka A, Mekhael J, and Frank AT, J. Chem. Inf. Model., 2021 April; 61, 1545–1549. (link)

  • RNAPosers: Machine Learning Classifiers for Ribonucleic Acid–Ligand Poses, Chhabra S, Xie J, and Frank AT, J. Phys. Chem. B, 2020 May; 124: 4436–4445. (link)

  • PyShifts: A PyMOL Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles, Xie J, Zhang K and Frank AT, J. Chem. Inf. Model., 2020 Feb; 60: 1073-1078. (link)

  • Conditional Prediction of Ribonucleic Acid Secondary Structure Using Chemical Shifts, Zhang K and Frank AT, J. Phys. Chem. B, 2019 Dec; 124: 470–478. (link)

  • Accelerating Rare Dissociative Processes in Biomolecules Using Selectively Scaled MD Simulations, Deb I and Frank AT, JCTC, 2019 Sept; 15: 5817-5828. (link)