Performance Potential of Mixed Data Management Modes for Heterogeneous Memory Systems... Conference Paper November, 2020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 R... Conference Paper September, 2020
Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer Conference Paper December, 2019
Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions Conference Paper December, 2019
High-performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability Conference Paper November, 2018
A Program Analysis Tool to Query Static and Dynamic Characteristics of HPC Applications... Conference Paper November, 2018
Neutron scattering to study membrane systems: from lipid vesicles to living cells. Conference Paper March, 2017
Limitations in current acetylcholinesterase structure–based design of oxime antidotes for organophosphate poisoning... Conference Paper July, 2016
QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates... Conference Paper December, 2010
