Publications by authors named "Andre Merzky"

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PSI/J: A Portable Interface for Submitting, Monitoring, and Managing Jobs.
Mihael Hategan-Marandiuc, Andre Merzky, Nicholson Collier, Ketan Maheshwari, Jonathan Ozik

Proc IEEE Int Conf Escience· October 2023

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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection.
Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo, Alexander Partin, Andre Merzky

Sci Rep· February 2023

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A new hourly dataset for photovoltaic energy production for the continental USA.
Weiming Hu, Guido Cervone, Andre Merzky, Matteo Turilli, Shantenu Jha

Data Brief· February 2022

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High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Austin Clyde, Stephanie Galanie, Daniel W Kneller, Heng Ma, Yadu Babuji, Andre Merzky

J Chem Inf Model· January 2022

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Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
Agastya P Bhati, Shunzhou Wan, Dario Alfè, Austin R Clyde, Mathis Bode, Andre Merzky

Interface Focus· December 2021

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Adaptive distributed replica-exchange simulations.
Andre Luckow, Shantenu Jha, Joohyun Kim, Andre Merzky, Bettina Schnor

Philos Trans A Math Phys Eng Sci· June 2009

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