41 citations · 41 across the 2 of their papers we have counts for
3 papers
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…
Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks
Jumana Dakka, Pouya Bashivan, Mina Gheiratmand +3
Smart systems that can accurately diagnose patients with mental disorders and identify effective treatments based on brain functional imaging data are of great applicability and ar…