TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

por Bieniek, Mateusz K., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Publicado 2021

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

por Bhati, Agastya P., Hoti, Art, Potterton, Andrew, Bieniek, Mateusz K., Coveney, Peter V.
Publicado 2023

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

por Bieniek, Mateusz K., Wade, Alexander D., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Publicado 2023

An open-source molecular builder and free energy preparation workflow

por Bieniek, Mateusz K., Cree, Ben, Pirie, Rachael, Horton, Joshua T., Tatum, Natalie J., Cole, Daniel J.
Publicado 2022