| 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 | 30 | 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 | 28 | 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 | 17 | 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 β-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 |
| Potential Distribution Theory of Alchemical Transfer S Azimi, E Gallicchio arXiv preprint arXiv:2407.14713, 2024 | | 2024 |
| Binding Selectivity Analysis from Alchemical Receptor Hopping and Ligand Swapping Free Energy Calculations S Azimi, E Gallicchio arXiv preprint arXiv:2402.06887, 2024 | | 2024 |
