1 code implementation • 3 Jan 2018 • Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W Wright, Peter V Coveney, Shantenu Jha
This paper makes three main contributions: (1) shows the importance of adaptive execution for ensemble-based free energy protocols to improve binding affinity accuracy; (2) presents and characterizes HTBAC -- a software system that enables the scalable and adaptive execution of binding affinity protocols at scale; and (3) for a widely used free-energy protocol (TIES), shows improvements in the accuracy of simulations for a fixed amount of resource, or reduced resource consumption for a fixed accuracy as a consequence of adaptive execution.
Distributed, Parallel, and Cluster Computing
no code implementations • 1 Dec 2017 • Jumana Dakka, Pouya Bashivan, Mina Gheiratmand, Irina Rish, Shantenu Jha, Russell Greiner
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 are gaining much attention.