Manming Xu

Identification of Binding Pathways Among the 27 trajectories obtained through MDBind simulations, 10 successfully reached the binding site, as indicated by a center-of-mass (COM) distance between the ligand and the binding site below 5 Å ( Figure S1 ).

Introduction Click to copy section linkSection link copied! β-Lactam antibiotics, including penicillins, cephalosporins, carbapenems, and monobactams, have long been effective against bacterial infections. (1) However, the emergence of antimicrobial resistance, especially through the production of β-lactamase enzymes by bacteria, poses a significant threat to their efficacy.

Journal of Chemical Information and Modeling Cite this: J. Chem. Inf. Model. 2025, XXXX, XXX Click to copy citationCitation copied! . This publication is licensed under CC-BY 4.0 . You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator.