Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis. - Dean J. Tantillo; Kendall N. Houk (J. Comput. Chem., 2002)

Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole. - Gregori Ujaque; Dean J. Tantillo; Yunfeng Hu; Kendall N. Houk; Kinya Hotta; Donald Hilvert (J. Comput. Chem., 2003)

Covalent hydration energies for purine analogs by quantum chemical methods. - Selina C. Wang; Peter A. Beal; Dean J. Tantillo (J. Comput. Chem., 2010)

Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol. - Valère Lounnas; Henry B. Wedler; Timothy Newman; Gijs Schaftenaar; Jason G. Harrison; Gabriella Nepomuceno; Ryan Pemberton; Dean J. Tantillo; Gert Vriend (J. Comput. Aided Mol. Des., 2014)

The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascade. - Daniela E. Ortega; Quynh Nhu N. Nguyen; Dean J. Tantillo; Alejandro Toro-Labbé (J. Comput. Chem., 2016)

Predicting in silico electron ionization mass spectra using quantum chemistry. - Shunyang Wang; Tobias Kind; Dean J. Tantillo; Oliver Fiehn (J. Cheminformatics, 2020)

Assessing Alkene Reactivity toward Cytochrome P450-Mediated Epoxidation through Localized Descriptors and Regression Modeling. - Phillip W. Gingrich; Justin B. Siegel; Dean J. Tantillo (J. Chem. Inf. Model., 2022)

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. - Shunyang Wang; Tobias Kind; Parker Ladd Bremer; Dean J. Tantillo; Oliver Fiehn (J. Chem. Inf. Model., 2022)

Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)

Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)