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Harmonic restraints of 50.0 kcal mol 1 2 were applied to the solutes, including the crystallographic ions, to allow solvent relaxation while preserving the maximum fidelity to the docking pose, and the Andersen temperature coupling scheme 81,82 was used to control and equalize the temperature

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A 500mcg daily protocol under split dosing would look like: 300mcg upon waking (fasted), then 200mcg approximately 30 minutes before dinner or before bed on an empty stomach

doi: 10.1016/j.jacc.2020.02.056 258 KernanWNViscoliCMFurieKLYoungLHInzucchiSEGormanMet al

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