Presenter

Ada Sedova is a CSEEN Postdoctoral Research Associate in the Scientific Computing Group at the National Center for Computational Sciences (NCCS), Oak Ridge National Laboratory. She is working on high performance scientific computing programs in computational biophysics, with a focus on software portability into the exoscale. In particular, she is studying best practices for creating portable libraries for bottleneck calculations in molecular dynamics simulation programs, including an exploration of the effects of choices in programming language, creation of standard high-level interfaces, and algorithm design on code portability. Ada has a background in biophysical chemistry and biomolecular spectroscopy, as well as mathematics, and is also currently working on ab initio molecular dynamics simulations and experimental vibrational neutron spectroscopy of biomolecules, in addition to the concurrent testing and development of methods to simulate experimental spectra using both classical molecular dynamics and computational quantum chemistry methods.