29 citations · 29 across the 2 of their papers we have counts for
3 papers
VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification Toolkit for Scientific Simulations
D. Groen, H. Arabnejad, V. Jancauskas +23
We present the VECMA toolkit (VECMAtk), a flexible software environment for single and multiscale simulations that introduces directly applicable and reusable procedures for verifi…
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…
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…