The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations
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Doi: 10.5281/zenodo.2328952
Link: https://zenodo.org/ record/2328952
Kearns, F.L.; Warrensford, L.; Boresch, S.; Woodcock, H.L. The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations. Molecules 2019, 24, 681. https://doi.org/10.3390/molecules24040681
Kearns FL, Warrensford L, Boresch S, Woodcock HL. The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations. Molecules. 2019; 24(4):681. https://doi.org/10.3390/molecules24040681
Chicago/Turabian StyleKearns, Fiona L., Luke Warrensford, Stefan Boresch, and H. L. Woodcock. 2019. "The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations" Molecules 24, no. 4: 681. https://doi.org/10.3390/molecules24040681