Large-scale binding affinity calculations on commodity compute clouds

por Zasada, S. J., Wright, D. W., Coveney, P. V.
Publicado 2020

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

por Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Coveney, Peter V.
Publicado 2020

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

por Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Wall, Ian, Green, Darren, Bamborough, Paul, Coveney, Peter V.
Publicado 2016

High-throughput binding affinity calculations at extreme scales

por Dakka, Jumana, Turilli, Matteo, Wright, David W., Zasada, Stefan J., Balasubramanian, Vivek, Wan, Shunzhou, Coveney, Peter V., Jha, Shantenu
Publicado 2018