48 citations · 80 across the 4 of their papers we have counts for
9 papers
Extensible and Scalable Adaptive Sampling on Supercomputers
Eugen Hruska, Vivekanandan Balasubramanian, Hyungro Lee +2
The accurate sampling of protein dynamics is an ongoing challenge despite the utilization of High-Performance Computers (HPC) systems. Utilizing only "brute force" MD simulations r…
RADICAL-Cybertools: Middleware Building Blocks for Scalable Science
Vivek Balasubramanian, Shantenu Jha, Andre Merzky +1
RADICAL-Cybertools (RCT) are a set of software systems that serve as middleware to develop efficient and effective tools for scientific computing. Specifically, RCT enable executin…
Middleware Building Blocks for Workflow Systems
Matteo Turilli, Vivek Balasubramanian, Andre Merzky +2
This paper describes a building blocks approach to the design of scientific workflow systems. We discuss RADICAL-Cybertools as one implementation of the building blocks concept, sh…
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…
High-throughput Binding Affinity Calculations at Extreme Scales
Jumana Dakka, Matteo Turilli, David W Wright +5
Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to geneti…
Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications
Vivek Balasubramanian, Matteo Turilli, Weiming Hu +5
Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address th…
Designing Workflow Systems Using Building Blocks
Matteo Turilli, Andre Merzky, Vivek Balasubramanian +2
We suggest there is a need for a fresh perspective on the design and development of workflow systems and argue for a building blocks approach. We outline a description of this appr…
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti +5
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajector…
Ensemble Toolkit: Scalable and Flexible Execution of Ensembles of Tasks
Vivekanandan Balasubramanian, Antons Treikalis, Ole Weidner +1
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance…