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We show that the origin of this failure is a result of using mass-dependent features to fit the THF MM force field, which unintentionally biases the bonded terms of the force field to represent only the isotopologue used during the original force-field parameterization. In addition, we make use of our isotopologue-corrected force field for D8THF to examine the molecular origins of the isotope-dependent loss of the THF-water miscibility gap.Proteins with deamidated/citrullinated amino acids play critical roles in the pathogenesis of man
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