Expanding the boundaries of ligand–target modeling by exascale calculations

Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions in drug design. High-performance computing (HPC) is boosting both the accuracy predictive power of these approaches. With advent exascale computing, HPC may become standardly applied many design campaigns pharmacological applications. This review discusses how innovative algorithms hardware being exploited current codes, pointing also at some limitations The focus on technical aspects which might not be all that familiar computational pharmacologist. article categorized under: Software > Modeling Simulation Methods Structure Mechanism Computational Biochemistry Biophysics