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Dean J. Tantillo
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2020 – today
- 2024
- [j10]Jesi Lee, Dean J. Tantillo
, Lee-Ping Wang
Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. J. Chem. Inf. Model. 64(19): 7457-7469 (2024) - [j9]Jesi Lee, Dean J. Tantillo
Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics. J. Chem. Inf. Model. 64(19): 7470-7487 (2024) - 2022
- [j8]Phillip W. Gingrich, Justin B. Siegel, Dean J. Tantillo
Assessing Alkene Reactivity toward Cytochrome P450-Mediated Epoxidation through Localized Descriptors and Regression Modeling. J. Chem. Inf. Model. 62(8): 1979-1987 (2022) - [j7]Shunyang Wang, Tobias Kind
Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. J. Chem. Inf. Model. 62(18): 4403-4410 (2022) - 2020
- [j6]Shunyang Wang
Predicting in silico electron ionization mass spectra using quantum chemistry. J. Cheminformatics 12(1): 63 (2020)
2010 – 2019
- 2016
- [j5]Daniela E. Ortega
The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascade. J. Comput. Chem. 37(12): 1068-1081 (2016) - 2014
- [j4]Valère Lounnas, Henry B. Wedler, Timothy Newman, Gijs Schaftenaar, Jason G. Harrison, Gabriella Nepomuceno, Ryan Pemberton, Dean J. Tantillo, Gert Vriend:
Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol. J. Comput. Aided Mol. Des. 28(11): 1057-1067 (2014) - 2010
- [j3]Selina C. Wang, Peter A. Beal, Dean J. Tantillo
Covalent hydration energies for purine analogs by quantum chemical methods. J. Comput. Chem. 31(4): 721-725 (2010)
2000 – 2009
- 2003
- [j2]Gregori Ujaque
Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole. J. Comput. Chem. 24(1): 98-110 (2003) - 2002
- [j1]Dean J. Tantillo
Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis. J. Comput. Chem. 23(1): 84-95 (2002)
Coauthor Index
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