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A scalable and accurate method for classifying protein–ligand binding geometries using a MapReduce approach ⬇️

artículo científico publicado el 2 de junio de 2012

A survey of algorithms for transforming molecular dynamics data into metadata for in situ analytics based on machine learning methods

scientific article published on 20 January 2020

EduHPC Lightning Talk Summary

artículo científico publicado en 2023

End-to-end Integration of Scientific Workflows on Distributed Cyberinfrastructures: Challenges and Lessons Learned with an Earth Science Application

artículo científico publicado en 2024

Enhancing reproducibility for computational methods

artículo científico publicado en 2016

Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein–Ligand Binding Geometry and Free Energy ⬇️

artículo científico publicado el 6 de junio de 2011

Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

artículo científico publicado en 2015

In situ data analytics and indexing of protein trajectories

artículo científico publicado en 2017

Rapid Earthquake Characterization Using MEMS Accelerometers and Volunteer Hosts Following the M 7.2 Darfield, New Zealand, Earthquake

article

Reproducibility of the First Image of a Black Hole in the Galaxy M87 From the Event Horizon Telescope Collaboration

Secondary Structure Predictions for Long RNA Sequences Based on Inversion Excursions and MapReduce

artículo científico publicado en 2013

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs) ⬇️

artículo científico publicado el 26 de julio de 2011

Studying Latency and Throughput Constraints for Geo-Distributed Data in the National Science Data Fabric

artículo científico publicado en 2023

Thicket: Seeing the Performance Experiment Forest for the Individual Run Trees

artículo científico publicado en 2023

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