In order to describe possible reaction mechanisms involving amino acids, and the evolution
of the protonation state of amino acid side chains in solution, a reactive force field (ReaxFF …

The acid-catalyzed hydrolysis of formamide in aqueous solutions was investigated by ab
initio calculations. Solvent effects on the hydrolysis reaction were reasonably considered by …

Herein we present an overview of the theoretical studies on the cleavage of the β-lactam CN
bond in aqueous solution and in enzymatic media. We discuss first the alkaline hydrolysis of …

The effect of an ancillary water molecule on the neutral and alkaline hydrolysis mechanisms
of a simple β-lactam molecule (N-methylazetidinone) has been studied at the Hartree− Fock …

SUMMARY A complete study of the alkaline and acidic hydrolysis of the β-lactam ring of
azetidin-2-one was carried out using ab initio molecular orbital calculations at the RHF/6 …

Abstract β‐Lactam antibiotics inhibit enzymes involved in the last step of peptidoglycan
synthesis. These enzymes, also identified as penicillin‐binding proteins (PBPs), form a long …

Cadmium (II) ion-catalyzed degradation of ampicillin in methanol at 20° C has been studied.
It has been observed that the rate values tend to saturate when the concentration of …

Abstract Special SCF LCAO MO type equations are derived, permitting “supermolecule”
calculations for intermolecular interactions, excluding basis set superposition error (BSSE) …

Herein we present results of a computational study on the benzylpenicillin acylation of the
class A TEM1 β-lactamase via hydroxyl-only and hydroxyl and carboxylate assisted …

The dissociation constants of ampicillin and the formation constants of complexes with
cobalt (II), copper (II), nickel (II), iron (III), zinc (II), lead (II), mercury (II) and cadmium (II) were …