Examinant per Autoria "Markland, Thomas E."
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Ítem Accés Obert Enhancing protein-ligand binding affinity predictions using neural network potentials(American Chemical Society (ACS), 2024) Sabanés Zariquiey, Francesc; Galvelis, Raimondas; Gallicchio, Emilio; Chodera, John D.; Markland, Thomas E.; De Fabritiis, Gianni
Ítem Accés Obert NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics(American Chemical Society (ACS), 2023) Galvelis, Raimondas; Varela-Rial, Alejandro; Doerr, Stefan, 1987-; Fino, Roberto; Eastman, Peter; Markland, Thomas E.; Chodera, John D.; De Fabritiis, Gianni
Ítem Accés Obert SPICE, a dataset of drug-like molecules and peptides for training machine learning potentials(Nature Research, 2023) Eastman, Peter; Behara, Pavan Kumar; Dotson, David L.; Galvelis, Raimondas; Herr, John E.; Horton, Josh T.; Mao, Yuezhi; Chodera, John D.; Pritchard, Benjamin P.; Wang, Yuanqing; De Fabritiis, Gianni; Markland, Thomas E.