Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method

por Wade, Alexander D., Huggins, David J.
Publicado 2019

Ensemble-Based Approaches Ensure Reliability and Reproducibility

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

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

por Wade, Alexander D., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Publicado 2022

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

por Wan, Shunzhou, Bhati, Agastya P., Wade, Alexander D., Alfè, Dario, Coveney, Peter V.
Publicado 2021

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

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

por Wan, Shunzhou, Bhati, Agastya P., Wright, David W., Wade, Alexander D., Tresadern, Gary, van Vlijmen, Herman, Coveney, Peter V.
Publicado 2022