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Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site., , , , , and . J. Comput. Aided Mol. Des., 33 (5): 461-475 (2019)MetaWards: A flexible metapopulation framework for modelling disease spread., , , , , , , and . J. Open Source Softw., 7 (69): 3914 (2022)The configurational dependence of binding free energies: A Poisson-Boltzmann study of Neuraminidase inhibitors., , and . J. Comput. Aided Mol. Des., 15 (2): 129-144 (2001)BioSimSpace: An interoperable Python framework for biomolecular simulation., , , , , , and . J. Open Source Softw., 4 (43): 1831 (2019)Sharing Data from Molecular Simulations., , , , , , , , , and 12 other author(s). J. Chem. Inf. Model., 59 (10): 4093-4099 (2019)A massively multicore parallelization of the Kohn-Sham energy gradients., , , and . J. Comput. Chem., 31 (10): 2008-2013 (2010)FESetup: Automating Setup for Alchemical Free Energy Simulations., , and . Journal of Chemical Information and Modeling, 55 (12): 2485-2490 (2015)#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol., , , , , , , , , and 42 other author(s). Int. J. High Perform. Comput. Appl., 37 (1): 28-44 (2023)