Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites. - Paige E. Bowling; Saswata Dasgupta; John M. Herbert (J. Chem. Inf. Model., 2024)

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry. - Paige E. Bowling; Dustin R. Broderick; John M. Herbert (J. Chem. Inf. Model., 2025)