Supplementary Material for the article (back)
"A method for predicting individual residue contributions to enzyme specificity and binding site energies, and its application to MTH1"
 James J. P. Stewart, (2016) Journal of Molecular Modeling 22 (11):259

Figure 3, Figure 5, Figure 6, Figure 7

ARC files used in preparing these tables (5Mb).  HTML files used in preparing these tables (4.5Mb). No common or specific scripts are provided; write individual scripts to suit. To reproduce the results, download the ARC files and run them using MOPAC.  To reproduce the HTML files, download the HTML files and open them using Firefox.  To set up JSmol for use with Firefox, see Instructions.

There are more files in the ZIP files than are used in Tables 2 and 3.  Most of the extra files are intended to be used in making the mutants in the tables. All mutations were constructed by editing files named "MTH1 Chain (A or B) plus (8OG, GMP, or NULL).arc" to replace a residue with the mutated residue from files named "MTH1 Chain (A or B) plus (8OG, GMP, or NULL) - 12 residues.arc" to form a file named ""MTH1 Chain (A or B) plus (8OG, GMP, or NULL) - (residue, e.g., D119).arc"

Files with names such as "MTH1 chain A plus 8OG - F72 - H2O 2134.arc" were used in investigating specific phenomena.  This particular file was used in evaluating the interaction of H₂O-2134 with F72.