Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer

<table class="table-group" id="tab4"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td align="left">Compound structure</td><td align="center">The binding energy before correction (KJ/mol)</td><td align="center">The binding energy after correction (KJ/mol)</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td align="left">SPD-MAA</td><td align="center">−52.678163275</td><td align="center">−48.65721002</td></tr><tr><td align="left">SPD-2MAA</td><td align="center">−100.60679705</td><td align="center">−93.64885448</td></tr><tr><td align="left">SPD-3MAA</td><td align="center">−153.80546570</td><td align="center">−143.51663</td></tr><tr><td align="left">SPD-4MAA</td><td align="center">−213.61453948</td><td align="center">−200.0685348</td></tr><tr><td align="left">SPD-5MAA</td><td align="center">−265.734075125</td><td align="center">−248.211015535</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Interaction energies of template-monomer complexes before and after BSSE correction.

Journal of Chemistry

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Table 4

Table 4: Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer 

Table 4 | Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer 