| 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 Journal of Chemical Information and Modeling 62 (2), 309-323, 2022 | 31 | 2022 |
| Alchemical transfer approach to absolute binding free energy estimation JZ Wu, S Azimi, S Khuttan, N Deng, E Gallicchio Journal of Chemical Theory and Computation 17 (6), 3309-3319, 2021 | 29 | 2021 |
| Alchemical transformations for concerted hydration free energy estimation with explicit solvation S Khuttan, S Azimi, JZ Wu, E Gallicchio The Journal of Chemical Physics 154 (5), 2021 | 18 | 2021 |
| 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 Journal of computer-aided molecular design 36 (1), 63-76, 2022 | 12 | 2022 |
| Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the -cyclodextrin Host-Guest SAMPL9 Blinded Challenge S Khuttan, S Azimi, JZ Wu, S Dick, C Wu, H Xu, E Gallicchio Physical Chemistry Chemical Physics 25 (36), 24364-24376, 2023 | 9 | 2023 |
| Calculating free energy change by displacing water molecules J Wu, E Gallicchio | | 2019 |
