Published Works

1. "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]

2. "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]

3. "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. arXiv:2107.05153, 2021. [arXiv] [link]

4. "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. arXiv:2107.05155, 2021. [arXiv] [link]

5. "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]

6. "Alchemical Transfer Approach to Absolute Binding Free Energy Estimation"

   • JZ Wu, S Azimi, S Khuttan, N Deng, E Gallicchio. arXiv:2101.07894, 2021. [arXiv] [pdf]

7. "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]

8. "Alchemical Transformations for Concerted Hydration Free Energy Estimation with Explicit Solvation"

   • S Khuttan, S Azimi, JZ Wu, E Gallicchio. arXiv:2005.06504, 2020. [arXiv] [pdf]

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