Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. - Alexander D. Wade; Lee-Ping Wang; David J. Huggins (J. Chem. Inf. Model., 2018)

Computational Fluorine Scanning Using Free-Energy Perturbation. - Alexander D. Wade; Andrea Rizzi; Yuanqing Wang; David J. Huggins (J. Chem. Inf. Model., 2019)

Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. - Alexander D. Wade; David J. Huggins (J. Chem. Inf. Model., 2020)

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. - Mateusz K. Bieniek; Alexander D. Wade; Agastya P. Bhati; Shunzhou Wan; Peter V. Coveney (J. Chem. Inf. Model., 2023)

Ensemble-Based Approaches Ensure Reliability and Reproducibility. - Shunzhou Wan; Agastya P. Bhati; Alexander D. Wade; Peter V. Coveney (J. Chem. Inf. Model., 2023)