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6 results in Keywords: workflows

Theoretical and Computational Chemistry

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn Grüning, Frank von Delft

Version 1 posted 01 December 2021

479

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Materials Science

Workflows for Artificial Intelligence

Jörg Behler, Gábor Csányi, Lucas Foppa, Kisung Kang, Marcel F. Langer, Johannes T. Margraf, Akhil S. Nair, Thomas A. R. Purcell, Patrick Rinke, Matthias Scheffler, Alexandre Tkatchenko, Milica Todorović, Oliver T. Unke, Yi Yao

Version 1 posted 13 November 2024

457

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Theoretical and Computational Chemistry

Simulating Excited-State Complex Ensembles: Fluorescence and Solvatochromism in Amine-Arene Exciplexes

Abhilash Patra, Anna Krylov, Shaama Mallikarjun Sharada

Version 1 posted 15 May 2023

239

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Theoretical and Computational Chemistry

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

744

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1

Citations

Theoretical and Computational Chemistry

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

Version 1 posted 05 August 2021

748

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1

Citations

Analytical Chemistry

Comparing Two Seized Drug Workflows for the Analysis of Synthetic Cannabinoids, Cathinones, and Opioids

Edward Sisco, Amber Burns, Elizabeth Schneider, Charles R. Miller IV, Laurel Bobka

Version 1 posted 25 August 2021

588

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