Nizami2016Molecular_ch

[Daniel-Ibarrola]

Nizami, Bilal, Dominique Sydow, Gerhard Wolber, and Bahareh Honarparvar. “Molecular Insight on the Binding of NNRTI to K103N Mutated HIV-1 RT: Molecular Dynamics Simulations and Dynamic Pharmacophore Analysis.” Molecular BioSystems 12, no. 11 (2016): 3385–95.

A comparison between the mutated reverse transcriptase of HIV and the wild type was carried out using molecular dynamics simulations. Different metrics such as RMSD, radius of gyration and a PCA analysis were computed to investigate the difference in conformation of the two proteins. Finally, dynophores were used to analyze the binding mode of an inhibitor on the two enzymes.