Lipid21: Complex Lipid Membrane Simulations with AMBER

por Dickson, Callum J., Walker, Ross C., Gould, Ian R.
Publicado 2022

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

por Chen, Lieyang, Cruz, Anthony, Ramsey, Steven, Dickson, Callum J., Duca, Jose S., Hornak, Viktor, Koes, David R., Kurtzman, Tom
Publicado 2019

Lipid14: The Amber Lipid Force Field

por Dickson, Callum J., Madej, Benjamin D., Skjevik, Åge A., Betz, Robin M., Teigen, Knut, Gould, Ian R., Walker, Ross C.
Publicado 2014

Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics

por Badaoui, Magd, Buigues, Pedro J., Berta, Dénes, Mandana, Gaurav M., Gu, Hankang, Földes, Tamás, Dickson, Callum J., Hornak, Viktor, Kato, Mitsunori, Molteni, Carla, Parsons, Simon, Rosta, Edina
Publicado 2022

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

por Pavlova, Anna, Lynch, Diane L., Daidone, Isabella, Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Kneller, Daniel W., Kovalevsky, Andrey, Coates, Leighton, Golosov, Andrei A., Dickson, Callum J., Velez-Vega, Camilo, Duca, José S., Vermaas, Josh V., Pang, Yui Tik, Acharya, Atanu, Parks, Jerry M., Smith, Jeremy C., Gumbart, James C.
Publicado 2020