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Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide Donors., , and . Journal of Chemical Information and Modeling, 52 (5): 1288-1297 (2012)Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?, , , and . Journal of Chemical Information and Modeling, 54 (5): 1412-1424 (2014)Force matching as a stepping stone to QM/MM CB8 host/guest binding free energies: a SAMPL6 cautionary tale., , , and . J. Comput. Aided Mol. Des., 32 (10): 983-999 (2018)Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid., , , , , , , and . J. Chem. Inf. Model., 59 (5): 2150-2158 (2019)CHARMMing: A New, Flexible Web Portal for CHARMM., , , , , and . Journal of Chemical Information and Modeling, 48 (9): 1920-1929 (2008)Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface., , , , , and . J. Comput. Chem., 36 (1): 62-67 (2015)CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol., , , , , , and . J. Comput. Chem., 43 (2): 84-95 (2022)Artificial reaction coordinate "tunneling" in free-energy calculations: The catalytic reaction of RNase H., , , and . J. Comput. Chem., 30 (11): 1634-1641 (2009)Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial., , , , , , , , , and . PLoS Comput. Biol., (2014)Virtual Target Screening: Validation Using Kinase Inhibitors., , , , , , , , , and . Journal of Chemical Information and Modeling, 52 (8): 2192-2203 (2012)