48 citations · 143 across the 38 of their papers we have counts for
4 papers · 1 filter
Adaptive Ensemble Biomolecular Simulations at Scale
Vivek Balasubramanian, Travis Jensen, Matteo Turilli +3
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simula…
Towards General Distributed Resource Selection
Ming Tai Ha, Matteo Turilli, Andre Merzky +1
The advantages of distributing workloads and utilizing multiple distributed resources are now well established. The type and degree of heterogeneity of distributed resources is inc…
Design and Performance Characterization of RADICAL-Pilot on Titan
Andre Merzky, Matteo Turilli, Manuel Maldonado +1
Many extreme scale scientific applications have workloads comprised of a large number of individual high-performance tasks. The Pilot abstraction decouples workload specification,…
Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations
Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli +3
The efficacy of drug treatments depends on how tightly small molecules bind to their target proteins. The rapid and accurate quantification of the strength of these interactions (a…