The Science for Life Lab uses GROMACS on NVIDIA GPUs to accelerate drug design. The research group is studying the mechanisms behind various molecular phenomena that occur at human cellular membranes. GROMACS is a molecular dynamics application designed to simulate Newtonian equations of motion for systems with hundreds to millions of particles. The researchers write: The highly iterative nature of fitting the parameters of the kinetic models used to simulate the electrical current curves and running compute heavy simulations for each consumes both time and resources. Slower simulations mean fewer iterations.
Adding GPU acceleration provides a significant performance boost.
Read more. Shown at left: Voltage sensing protein doman.
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