Conformational Dynamics and Ligand Binding Kinetics of New Delhi Metallo-β-Lactamase-1 (NDM-1): A Combined Conventional Molecular Dynamics and Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD) Simulation Study
New Delhi metallo-β-lactamase-1 (NDM-1) is an enzyme responsible for antimicrobial resistance against all major classes of antibiotics, posing a serious health threat to worldwide healthcare systems. Understanding its structural and dynamical properties due to ligand binding will be helpful in pursuing the developmen...