p K a , MM, and QM studies of mechanisms of β‐lactamases and penicillin‐binding proteins: Acylation step

• Published in: Journal of computational chemistry Vol. 23; no. 16; pp. 1559 - 1576
• Main Authors: Massova, Irina, Kollman, Peter A.
• Format: Journal Article
• Language: English
• Published: 01.12.2002

Abstract The acylation step of the catalytic mechanism of β‐lactamases and penicillin‐binding proteins (PBPs) has been studied with various approaches. The methods applied range from molecular dynamics (MD) simulations to multiple titration calculations using the Poisson–Boltzmann approach to quantu...