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Residue and trimming information for various sized <t> QM-cluster models </t> built based on residue fragments-seed (SAM+Gly) interaction counts of probe RIN. “ C α ” indicates frozen alpha-carbon atoms for that residue, “ C α C β ” indicates frozen alpha- and beta-carbons for that residue, “X” indicates no atom was frozen in the specified residue/fragment in the model. Residues ID#s written in italics were not identified in the smaller RIN as having contact with the seed but were added as bridging residues connecting two discrete residues such as Res8 model, Asp85 was not ranked among the top 8, but was added as a bridging residue. Gibbs free energies of activation and reaction are shown (in kcal/mol).
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Residue and trimming information for various sized QM-cluster models built based on residue fragments-seed (SAM+Gly) interaction counts of probe RIN. “ C α ” indicates frozen alpha-carbon atoms for that residue, “ C α C β ” indicates frozen alpha- and beta-carbons for that residue, “X” indicates no atom was frozen in the specified residue/fragment in the model. Residues ID#s written in italics were not identified in the smaller RIN as having contact with the seed but were added as bridging residues connecting two discrete residues such as Res8 model, Asp85 was not ranked among the top 8, but was added as a bridging residue. Gibbs free energies of activation and reaction are shown (in kcal/mol).

Journal: The journal of physical chemistry. B

Article Title: The Glycine N-Methyltransferase Case Study: Another Challenge for QM-cluster Models?

doi: 10.1021/acs.jpcb.3c04138

Figure Lengend Snippet: Residue and trimming information for various sized QM-cluster models built based on residue fragments-seed (SAM+Gly) interaction counts of probe RIN. “ C α ” indicates frozen alpha-carbon atoms for that residue, “ C α C β ” indicates frozen alpha- and beta-carbons for that residue, “X” indicates no atom was frozen in the specified residue/fragment in the model. Residues ID#s written in italics were not identified in the smaller RIN as having contact with the seed but were added as bridging residues connecting two discrete residues such as Res8 model, Asp85 was not ranked among the top 8, but was added as a bridging residue. Gibbs free energies of activation and reaction are shown (in kcal/mol).

Article Snippet: Another source of error in our computations may arise from using only QM-cluster models based on the X-ray crystal structure instead of sampling conformations and non-equilibrium structures from Molecular Dynamics simulations.

Techniques: Residue, Activation Assay

Residue information for the various sized QM-cluster models built based on residue fragments-seed (Gly) interaction counts of probe -RIN. Gibbs free energies of activation and reaction are shown (in kcal/mol).

Journal: The journal of physical chemistry. B

Article Title: The Glycine N-Methyltransferase Case Study: Another Challenge for QM-cluster Models?

doi: 10.1021/acs.jpcb.3c04138

Figure Lengend Snippet: Residue information for the various sized QM-cluster models built based on residue fragments-seed (Gly) interaction counts of probe -RIN. Gibbs free energies of activation and reaction are shown (in kcal/mol).

Article Snippet: Another source of error in our computations may arise from using only QM-cluster models based on the X-ray crystal structure instead of sampling conformations and non-equilibrium structures from Molecular Dynamics simulations.

Techniques: Residue, Activation Assay