Biophysics at the Dawn of Exascale Computers

Molecular biophysics over the next decade will be dominated by three technologies - electron microscopy and tomography, X-ray lasers, and machine learning. Taking us a step closer towards capturing bimolecular assemblies in action, these technologies together with molecular simulations are delivering not only static structures, but movies of cellular functions. One common denominator to this remarkable progress is the advent of graphic processor unit (GPU), and compute-intensive resources over the past decade. Already leveraging parallel capabilities, areas of diffraction data and single-particle image processing, hybrid modeling, molecular dynamics and free-energy simulations, and drug design and discovery are frontrunners in leveraging the prowess of exascale computing.