"Water Transfer Alchemical Transfer Approach to Model Water Displacement in Relative Binding Free Energy Calculations"
JZ Wu, E Gallicchio. ChemRxiv, (2026). doi:10.26434/chemrxiv.15007140/v1 [link] Under review.
"Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge"
S Khuttan, S Azimi, JZ Wu, S Dick, C Wu, H Xu, E Gallicchio. Phys. Chem. Chem. Phys., 25 (36), 24364-24376 (2023). doi:10.1039/d3cp02125d [link]
"Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method"
S Azimi, S Khuttan, JZ Wu, RK Pal, E Gallicchio. J. Chem. Inf. Model, 62, 2, 309–323 (2022). doi:10.1021/acs.jcim.1c01129 [link]
"Application of the Alchemical Transfer and Potential of Mean Force Methods to the SAMPL8 Host-Guest Blinded Challenge"
S Azimi, JZ Wu, S Khuttan, T Kurtzman, N Deng, E Gallicchio. J. Comput. Aided. Mol. Des., (2022). doi:10.1007/s10822-021-00437-y [link]
"Alchemical Transfer Approach to Absolute Binding Free Energy Estimation"
JZ Wu, S Azimi, S Khuttan, N Deng, E Gallicchio. J. Chem. Theory Comput., 17, 6, 3309–3319 (2021). doi:10.1021/acs.jctc.1c00266 [link]
"Alchemical Transformations for Concerted Hydration Free Energy Estimation with Explicit Solvation"
S Khuttan, S Azimi, JZ Wu, E Gallicchio. J. Chem. Phys., 154, 054103 (2021). Editors' Pick. doi:10.1063/5.0036944 [link]
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