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Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations., , , , , and . Journal of Computer-Aided Molecular Design, 31 (11): 995-1007 (2017)Sampling molecular conformations and dynamics in a multi-user virtual reality framework., , , , , , , , , and 3 other author(s). CoRR, (2018)High-accuracy computation of reaction barriers in enzymes, , , , , , , , , and . Angew. Chemie - Int. Ed., 45 (41): 6856–6859 (October 2006)QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase., , , , and . J. Chem. Inf. Model., 62 (2): 399-411 (2022)QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase., , and . Journal of Computational Chemistry, 27 (12): 1352-1362 (2006)Comment on Ä stationary-wave model of enzyme catalysis" by Carlo Canepa., , , and . Journal of Computational Chemistry, 32 (2): 368-369 (2011)An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding., , , , , , , , , and . CoRR, (2019)A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes., , , and . PLoS Computational Biology, (2014)Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site., , , , , and . Journal of Computer-Aided Molecular Design, 33 (5): 461-475 (2019)Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form., , , and . J. Chem. Inf. Model., 61 (12): 5988-5999 (2021)