With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

We report progress in graphics processing unit (GPU)-accelerated molecular dynamics and
free energy methods in Amber18. Of particular interest is the development of alchemical free …

Pilot-Job systems play an important role in supporting distributed scientific computing. They
are used to execute millions of jobs on several cyberinfrastructures worldwide, consuming …

This paper describes a building-block approach to the design of scientific workflow systems.
We discuss RADICALCybertools as one implementation of building-block concept, showing …

RNA function is intimately related to its structural dynamics. Molecular dynamics simulations
are useful for exploring biomolecular flexibility but are severely limited by the accessible …

Traditionally high-performance computing (HPC) systems have been optimized to support
mostly monolithic workloads. The workload of many important scientific applications …

Parallel replica exchange sampling is an extended ensemble technique often used to
accelerate the exploration of the conformational ensemble of atomistic molecular …

Recent advances in both theory and methods have created opportunities to simulate
biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble …

Big data is an opportunity in the emergence of novel business applications such as “Big
Data Analytics”(BDA). However, these data with non-traditional volumes create a real …

One of the factors that limits the scale, performance, and sophistication of distributed
applications is the difficulty of concurrently executing them on multiple distributed computing …