Modeling and simulations of anti-HIV protein SAMHD1 (TA/FA)






A human cellular
enzyme, SAMHD1 has recently generated immense interest in its activity and
regulation on account of its role in blocking HIV-1 infection in dendritic
cells. The enzyme has the potential to provide a solution to the pandemic that
has already taken an enormous human and economic toll. However, the functioning
of the enzyme is yet to be unraveled.  We
propose to study the regulatory mechanisms of SAMHD1 through state-of-the-art
molecular dynamics simulations, which could lead to the development of new
anti-HIV therapeutics.

We will use molecular dynamics simulations
to probe the dynamics and regulation of the HIV-1 protein SAMHD1. We will use a
combination of atomistic simulations, statistical mechanics and network theory
to study the system.

Skills Required: An interest in modelling and
simulations is required. Expertise in
Matlab/pyton/C/C++  is preferable.



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Proposing Faculty
Research Area
  • Computational Biology