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GROMACS 3.0: a package for molecular simulation and trajectory analysis, , and . J. Mol. Model., (2001)Mobility-based prediction of hydration structures of protein surfaces., , , , and . Bioinform., 31 (12): 1959-1965 (2015)Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation., , and . J. Chem. Inf. Model., 60 (1): 322-331 (2020)Toward a Computational Ecotoxicity Assay., , , and . J. Chem. Inf. Model., 60 (8): 3792-3803 (2020)GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit., , , , , , , , , and 2 other author(s). Bioinform., 29 (7): 845-854 (2013)Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model., , , and . J. Comput. Chem., 36 (19): 1473-1479 (2015)Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host-Guest Complexes., , , and . J. Chem. Inf. Model., 56 (10): 2080-2092 (2016)Ten simple rules on how to create open access and reproducible molecular simulations of biological systems., , , , , and . PLoS Comput. Biol., (2019)Systematic exploration of multiple drug binding sites., , , , and . J. Cheminformatics, 9 (1): 65:1-65:12 (2017)Virus Capsid Dissolution Studied by Microsecond Molecular Dynamics Simulations., , and . PLoS Comput. Biol., (2012)