41 citations · 41 across the 2 of their papers we have counts for
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cs.DC2018
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…
cs.DC2017
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…