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Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge., and . J. Comput. Aided Mol. Des., 34 (5): 485-493 (2020)Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding., , , , , and . PLoS Comput. Biol., (2014)ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites., , , , , , and . Journal of Chemical Information and Modeling, 55 (11): 2308-2314 (2015)Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest., , , , , and . BMC Bioinform., (2015)The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations., , , and . J. Comput. Chem., 32 (14): 3005-3013 (2011)Self-guided Langevin dynamics via generalized Langevin equation., , and . J. Comput. Chem., 37 (6): 595-601 (2016)An improved method for nonbonded list generation: Rapid determination of near-neighbor pairs., , , and . J. Comput. Chem., 24 (2): 222-231 (2003)Partition coefficients for the SAMPL5 challenge using transfer free energies., , and . J. Comput. Aided Mol. Des., 30 (11): 1129-1138 (2016)Modeling Of Macromolecular Assemblies with Map Objects., and . BIOCOMP, page 411-420. CSREA Press, (2007)Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches., , , , , , , , and . J. Comput. Aided Mol. Des., 36 (4): 263-277 (2022)