The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations

por Kearns, Fiona L., Warrensford, Luke, Boresch, Stefan, Woodcock, H. Lee
Publicado 2019

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches

por Hudson, Phillip S., Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.
Publicado 2022

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme

por Avalon, Nicole E., Nafie, Jordan, De Marco Verissimo, Carolina, Warrensford, Luke C., Dietrick, Sarah G., Pittman, Amanda R., Young, Ryan M., Kearns, Fiona L., Smalley, Tracess, Binning, Jennifer M., Dalton, John P., Johnson, Mark P., Woodcock, H. Lee, Allcock, A. Louise, Baker, Bill J.
Publicado 2022