High-throughput Binding Affinity Calculations at Extreme Scales

v1v2v3v4 (latest)

High-throughput Binding Affinity Calculations at Extreme Scales

26 December 2017

Vivek Balasubramanian

ArXiv (abs)PDF HTML

Papers citing "High-throughput Binding Affinity Calculations at Extreme Scales"

6 / 6 papers shown

Title
Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations J. Dakka Kristof Farkas-Pall Matteo Turilli D. Wright P. V. Coveney S. Jha 23 12 0 03 Jan 2018
Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications Vivek Balasubramanian Matteo Turilli Weiming Hu M. Lefebvre W. Lei G. Cervone J. Tromp S. Jha 33 46 0 23 Oct 2017
High-Throughput Computing on High-Performance Platforms: A Case Study D. Oleynik S. Panitkin Matteo Turilli Alessio Angius K. De A. Klimentov S. Oral J. Wells S. Jha 40 4 0 04 Apr 2017
Evaluating Distributed Execution of Workloads Matteo Turilli Y. Babuji André Merzky M. Ha Michael Wilde Daniel S. Katz S. Jha 35 10 0 31 May 2016
Ensemble Toolkit: Scalable and Flexible Execution of Ensembles of Tasks Vivek Balasubramanian Antons Treikalis Ole Weidner S. Jha 37 43 0 01 Feb 2016
RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations Antons Treikalis André Merzky Haoyuan Chen Tai-Sung Lee D. York S. Jha 13 18 0 20 Jan 2016