Finding a novel drug is a very long and complex procedure. Using computer simulations, it is possible to accelerate the preliminary phases by performing a virtual screening that filters a …
Deep learning has contributed to major advances in the prediction of protein structure from sequence, a fundamental problem in structural bioinformatics. With predictions now …
High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) …
The world of computing is constantly evolving. The trends that are shaping today's applications are Cloud computing and GPU computing. These technologies allow bringing …
The Exascale Computing Project (ECP) Software Technology (ST) focus area is responsible for (1) developing critical software capabilities that will enable the successful execution of …
Numerical scientific computations, which are based on floating-point operations, have been sped up greatly via GPUs or other accelerators of supercomputers. However, combinatorial …