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Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes., and . J. Comput. Aided Mol. Des., 25 (1): 1-12 (2011)Decomposition of the Free Energy of a System in Terms of Specific Interactions: Implications for Theoretical and Experimental Studies, and . Journal of Molecular Biology, 240 (2): 167 - 176 (1994)Incorporating the effect of ionic strength in free energy calculations using explicit ions., , , and . J. Comput. Chem., 26 (2): 115-122 (2005)Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies., , , and . J. Comput. Aided Mol. Des., 28 (3): 221-233 (2014)GROMACS: fast, flexible, and free, , , , , and . Journal of computational chemistry, 26 (16): 1701--1718 (2005)Multiple-Choice Knapsack for Assigning Partial Atomic Charges in Drug-Like Molecules., , , , , and . WABI, volume 113 of LIPIcs, page 16:1-16:13. Schloss Dagstuhl - Leibniz-Zentrum für Informatik, (2018)On the validity of Stokes' law at the molecular level, , and . Chemical Physics Letters, 303 (5-6): 583 - 586 (1999)PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies., , , , , , , and . J. Chem. Inf. Model., 63 (1): 2-8 (2023)