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04/05/2019
RADICAL-Cybertools: Middleware Building Blocks for Scalable Science
RADICAL-Cybertools (RCT) are a set of software systems that serve as mid...
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03/24/2019
Middleware Building Blocks for Workflow Systems
This paper describes a building blocks approach to the design of scienti...
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04/12/2018
Adaptive Ensemble Biomolecular Simulations at Scale
Recent advances in both theory and methods have created opportunities to...
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04/12/2018
Implementing Adaptive Ensemble Biomolecular Applications at Scale
Many scientific problems require multiple distinct computational tasks t...
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01/03/2018
Rapid, concurrent and adaptive extreme scale binding free energy calculation
The recently demonstrated ability to perform accurate, precise and rapid...
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12/26/2017
High-throughput Binding Affinity Calculations at Extreme Scales
Resistance to chemotherapy and molecularly targeted therapies is a major...
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10/23/2017