Publications by authors named "Luke Warrensford"

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Luke C Warrensford

J Phys Chem B· October 2024

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Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral , Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.
Nicole E Avalon, Jordan Nafie, Carolina De Marco Verissimo, Luke C Warrensford, Sarah G Dietrick

J Nat Prod· May 2022

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Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.
Phillip S Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke Warrensford, Benjamin C Pollard

J Comput Aided Mol Des· April 2022

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CIFDock: A novel CHARMM-based flexible receptor-flexible ligand docking protocol.
Sai L Vankayala, Luke C Warrensford, Amanda R Pittman, Benjamin C Pollard, Fiona L Kearns

J Comput Chem· January 2022

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The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.
Fiona L Kearns, Luke Warrensford, Stefan Boresch, H Lee Woodcock

Molecules· February 2019

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