Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine : Insight from Multiple Molecular Dynamics Simulations
Molecular dynamics simulations, binding free energy calculations, principle component analysis (PCA), and residue interaction network analysis were employed in order to investigate the molecular mechanism of M184I single mutation which played pivotal role in making the HIV-1 reverse transcriptase (RT) totally resistant to lamivudine. Results showed that single mutations at residue 184 of RT caused
