Using Molecular Dynamics Simulations to Investigate HIV-1 Protease
Advisor(s)
Dr. Ao Ma, Associate Professor, Department of Bioengineering
Location
Room B108-1
Start Date
26-4-2019 11:05 AM
End Date
26-4-2019 11:20 AM
Abstract
HIV-1 Protease is a principal object in drug discovery given its key role in the survival of AIDS. Without HIV-1 Protease, the disease would not be able to replicate or mature in the way proper for its survival (Caflisch et al. 2004). Given the complicated nature of its folding, including two flaps that shift between closed and partially open depending on the presence of a ligand, the folding mechanisms are important in the drug discovery process (Hornak 2006). Running molecular dynamics (MD) simulations is one method for investigating more closely the folding mechanisms of HIV-1 Protease. This study utilized GROMACS through a Cygwin64 terminal to run simulations on HIV-1 Protease to further study these folding mechanisms.
Using Molecular Dynamics Simulations to Investigate HIV-1 Protease
Room B108-1
HIV-1 Protease is a principal object in drug discovery given its key role in the survival of AIDS. Without HIV-1 Protease, the disease would not be able to replicate or mature in the way proper for its survival (Caflisch et al. 2004). Given the complicated nature of its folding, including two flaps that shift between closed and partially open depending on the presence of a ligand, the folding mechanisms are important in the drug discovery process (Hornak 2006). Running molecular dynamics (MD) simulations is one method for investigating more closely the folding mechanisms of HIV-1 Protease. This study utilized GROMACS through a Cygwin64 terminal to run simulations on HIV-1 Protease to further study these folding mechanisms.