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The three major components that make up the chemical structure of the MTX model are the p-amino benzoic acid, glutamic acid, and pteridine nucleus (188)

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2.2 Molecular dynamics simulations Our simulations rely on the GROMACS 5.1.5 22 program package using the CHARMM force field (version: 36, jul-2017), which includes non-standard amino acids such as the 19 D-amino acids, 23 and TIP3P water 24

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However, CoA could not be modeled within the enzymatic pocket