Abstract
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed together with the SMD solvation model (Solvation Model based on the Density) in the presence of water (the so called MN12SX/Def2TZVP/ H2O model chemistry) for the calculation of the molecular properties of the Pristinamycin family of antimicrobial peptides. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active regions of the molecules suitable for nucleophilic and electrophilic attacks were chosen by linking them with the corresponding Parr functions. Additionally, the pKa values for the different peptides are predicted with great accuracy which constitutes a useful knowledge for the development of pharmaceutical drugs based on these molecules.
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