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References: [1]Current Patent Assignee: PROTEOSTASIS THERAPEUTICS - WO2016/105485, 2016, A2 Location in patent: Paragraph 0142

The system was gradually heated from 0 to 310 K over 500 ps in the NVT ensemble with weak restraints (10 kcal mol ) on the protein-ligand complex, followed by density equilibration in the NPT ensemble at 310 K and 1 bar for 2 ns