The β-lactams retain a central place in the antibacterial armamentarium. In Gram-negative
bacteria, β-lactamase enzymes that hydrolyze the amide bond of the four-membered β …

Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …

Since the introduction of penicillin, β-lactam antibiotics have been the antimicrobial agents
of choice. Unfortunately, the efficacy of these life-saving antibiotics is significantly threatened …

Resistance to antibiotics is a public health crisis. Although carbapenems are less
susceptible to resistance than other β-lactam antibiotics, β-lactamases mediating resistance …

Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

Enzymes are dynamic entities, and their dynamic properties are clearly linked to their
biological function. It follows that dynamics ought to play an essential role in enzyme …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Combined quantum mechanics/molecular mechanics (QM/MM) methods provide an
accurate and efficient energetic description of complex chemical and biological systems …

Extended spectrum β-lactamases (ESBLs) are a group of enzymes that can hydrolyze a
variety of β-lactams including fourth generation cephalosporins and compromise the efficacy …

The emergence of new pathogens and multidrug resistant bacteria is an important public
health issue that requires the development of novel classes of antibiotics. Antimicrobial …