Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy von Bertazzo, Martina, Gobbo, Dorothea, Decherchi, Sergio, Cavalli, Andrea

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Determinants of Neutral Antagonism and Inverse Agonism in the β 2 -Adrenergic Receptor von Calderón, Jacqueline C, Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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Activation/Deactivation Free-Energy Profiles for the β 2 -Adrenergic Receptor: Ligand Modes of Action von Calderón, Jacqueline C., Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor von Calderón, Jacqueline C., Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation von Juyoux, Pauline, Galdadas, Ioannis, Gobbo, Dorothea, von Velsen, Jill, Pelosse, Martin, Tully, Mark, Vadas, Oscar, Gervasio, Francesco Luigi, Pellegrini, Erika, Bowler, Matthew W

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Determinants of Neutral Antagonism and Inverse Agonism in the β2‑Adrenergic Receptor von Calderón, Jacqueline C., Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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Activation/Deactivation Free-Energy Profiles for the β2‑Adrenergic Receptor: Ligand Modes of Action von Calderón, Jacqueline C., Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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Investigating Drug–Target Residence Time in Kinases through Enhanced Sampling Simulations von Gobbo, Dorothea, Piretti, Valentina, Di Martino, Rita Maria Concetta, Tripathi, Shailesh Kumar, Giabbai, Barbara, Storici, Paola, Demitri, Nicola, Girotto, Stefania, Decherchi, Sergio, Cavalli, Andrea

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General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor von Calderón, Jacqueline C, Ibrahim, Passainte, Gobbo, Dorothea, Gervasio, Francesco Luigi, Clark, Timothy

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Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation von Juyoux, Pauline, Galdadas, Ioannis, Gobbo, Dorothea, von Velsen, Jill, Pelosse, Martin, Tully, Mark, Vadas, Oscar, Gervasio, Francesco Luigi, Pellegrini, Erika, Bowler, Matthew W

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Impacts of Cooking Technique on Polychlorinated Biphenyl and Polychlorinated Dioxins/Furan Concentrations in Fish and Fish Products with Intake Estimates von Rawn, Dorothea F. K, Breakell, Kenneth, Verigin, Victor, Tittlemier, Sheryl A, Del Gobbo, Liana, Diamond, Miriam, Vanderlinden, Loren, Sit, Daniel

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