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A Molecular Modelling Approach for Designing a Novel Semisynthetic Metalloenzyme Based on Thermolysin by Jaafar, Ahmad Haniff

Published 2006
“…Ten different sizes and multifunctional groups of chemical ligands were studied for their thermodynamic valuation using the AutoDock 3.05 program. For further modification, phosphoethanolamaine (PSE), phenylalanine (PHE), phenylacetic acid (PAC) and phenanthroline (PHN) were chosen as they possessed the lowest docking energy of -8.49, -8.34, -7.33 and -7.06 kcal/mol, respectively. …”

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