Emilio Gallicchio
Affiliations: | 2013- | Brooklyn College of CUNY |
Area:
Models of Molecular RecognitionWebsite:
http://compmolbiophysbc.orgGoogle:
"Emilio Gallicchio"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Bruce J. Berne | grad student | 1996 | Columbia | |
| (Quantum dynamics in condensed phases by maximum entropy analytic continuation of euclidean time path integrals) | ||||
| Ronald M. Levy | post-doc | 1997-2000 | Rutgers, New Brunswick | |
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Publications
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| Khuttan S, Azimi S, Wu JZ, et al. (2023) Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host-guest SAMPL9 blinded challenge. Physical Chemistry Chemical Physics : Pccp |
| Sabanés Zariquiey F, Pérez A, Majewski M, et al. (2023) Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Journal of Chemical Information and Modeling. 63: 2438-2444 |
| Zariquiey FS, Pérez A, Majewski M, et al. (2023) Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Arxiv |
| Gallicchio E. (2022) Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria. Methods in Molecular Biology (Clifton, N.J.). 2405: 303-334 |
| Wickstrom L, Gallicchio E, Chen L, et al. (2022) Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model. Physical Chemistry Chemical Physics : Pccp |
| Azimi S, Wu JZ, Khuttan S, et al. (2022) Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge. Journal of Computer-Aided Molecular Design. 36: 63-76 |
| Azimi S, Khuttan S, Wu JZ, et al. (2022) Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. Journal of Chemical Information and Modeling |
| Wu JZ, Azimi S, Khuttan S, et al. (2021) Alchemical Transfer Approach to Absolute Binding Free Energy Estimation. Journal of Chemical Theory and Computation. 17: 3309-3319 |
| Cordone P, Namballa HK, Muniz B, et al. (2021) New tetrahydroisoquinoline-based DR ligands with an o-xylenyl linker motif. Bioorganic & Medicinal Chemistry Letters. 128047 |
| Khuttan S, Azimi S, Wu JZ, et al. (2021) Alchemical transformations for concerted hydration free energy estimation with explicit solvation. The Journal of Chemical Physics. 154: 054103 |