Dasabuvir is an approved drug against HCV that inhibit the viral NS5B RNA-polymerase. In a previous study, we sequenced patients samples from Sweden using next generation deep sequencing (PacBio). This resulted in the identification of single nucleotide polimorphisms associated with resistance to dasabuvir. We are now intersted in simulating how these mutations can affect the binding affinity of dasabuvir to the HCV RNA-polymerase. To do so will use GROMACS to perform molecular Dynamics simulation of WT and mutated versions of NS5B in complex with Dasabuvir.
We will also use the allocated resources to perform more simulations of ZIKV and TBE virus protease in complex with potential inhibitors.
Manuscripts have been submitted.